1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid

C99H106F2N18O8 — CID 159076001

IUPAC1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid
SMILESCCC(=O)c1ccc(C2=Cc3c(ncnc3N3CCC(C)(c4nc(-c5ccc(OC(F)F)cc5)c(C)[nH]4)CC3)C2)cn1.CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5c4C=C(c4ccc(C(=O)NC)nc4)C5)CC3)[nH]c2C)cc1C.CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5c4C=C(c4ccc(OCC(=O)O)cc4)C5)CC3)[nH]c2C)cc1C
InChIInChI=1S/C34H37N5O4.C33H37N7O2.C32H32F2N6O2/c1-5-42-29-11-8-24(16-21(29)2)31-22(3)37-33(38-31)34(4)12-14-39(15-13-34)32-27-17-25(18-28(27)35-20-36-32)23-6-9-26(10-7-23)43-19-30(40)41;1-6-42-28-10-8-22(15-20(28)2)29-21(3)38-32(39-29)33(4)11-13-40(14-12-33)30-25-16-24(17-27(25)36-19-37-30)23-7-9-26(35-18-23)31(41)34-5;1-4-27(41)25-10-7-21(17-35-25)22-15-24-26(16-22)36-18-37-29(24)40-13-11-32(3,12-14-40)30-38-19(2)28(39-30)20-5-8-23(9-6-20)42-31(33)34/h6-11,16-17,20H,5,12-15,18-19H2,1-4H3,(H,37,38)(H,40,41);7-10,15-16,18-19H,6,11-14,17H2,1-5H3,(H,34,41)(H,38,39);5-10,15,17-18,31H,4,11-14,16H2,1-3H3,(H,38,39)
InChIKeyKAGJISPTAURLFF-UHFFFAOYSA-N
MW1714.05 g/mol
LogP17.71
Rot. Bonds24

About 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid

1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid (PubChem CID 159076001) has the molecular formula C99H106F2N18O8 and a molecular weight of 1714.05 g/mol. Its IUPAC name is 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid
PubChem CID159076001
Molecular FormulaC99H106F2N18O8
Molecular Weight1714.05 g/mol
Exact Mass1712.84
IUPAC Name1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid
SMILESCCC(=O)c1ccc(C2=Cc3c(ncnc3N3CCC(C)(c4nc(-c5ccc(OC(F)F)cc5)c(C)[nH]4)CC3)C2)cn1.CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5c4C=C(c4ccc(C(=O)NC)nc4)C5)CC3)[nH]c2C)cc1C.CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5c4C=C(c4ccc(OCC(=O)O)cc4)C5)CC3)[nH]c2C)cc1C
InChIInChI=1S/C34H37N5O4.C33H37N7O2.C32H32F2N6O2/c1-5-42-29-11-8-24(16-21(29)2)31-22(3)37-33(38-31)34(4)12-14-39(15-13-34)32-27-17-25(18-28(27)35-20-36-32)23-6-9-26(10-7-23)43-19-30(40)41;1-6-42-28-10-8-22(15-20(28)2)29-21(3)38-32(39-29)33(4)11-13-40(14-12-33)30-25-16-24(17-27(25)36-19-37-30)23-7-9-26(35-18-23)31(41)34-5;1-4-27(41)25-10-7-21(17-35-25)22-15-24-26(16-22)36-18-37-29(24)40-13-11-32(3,12-14-40)30-38-19(2)28(39-30)20-5-8-23(9-6-20)42-31(33)34/h6-11,16-17,20H,5,12-15,18-19H2,1-4H3,(H,37,38)(H,40,41);7-10,15-16,18-19H,6,11-14,17H2,1-5H3,(H,34,41)(H,38,39);5-10,15,17-18,31H,4,11-14,16H2,1-3H3,(H,38,39)
InChIKeyKAGJISPTAURLFF-UHFFFAOYSA-N
XLogP17.71
TPSA319.27 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001714.05
LogP ≤ 517.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid?
The IUPAC name of 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid (CID 159076001) is 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid.
What is the SMILES notation for 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid?
The canonical SMILES for 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid is CCC(=O)c1ccc(C2=Cc3c(ncnc3N3CCC(C)(c4nc(-c5ccc(OC(F)F)cc5)c(C)[nH]4)CC3)C2)cn1.CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5c4C=C(c4ccc(C(=O)NC)nc4)C5)CC3)[nH]c2C)cc1C.CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5c4C=C(c4ccc(OCC(=O)O)cc4)C5)CC3)[nH]c2C)cc1C.
What is the InChIKey of 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid?
The InChIKey is KAGJISPTAURLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4.C33H37N7O2.C32H32F2N6O2/c1-5-42-29-11-8-24(16-21(29)2)31-22(3)37-33(38-31)34(4)12-14-39(15-13-34)32-27-17-25(18-28(27)35-20-36-32)23-6-9-26(10-7-23)43-19-30(40)41;1-6-42-28-10-8-22(15-20(28)2)29-21(3)38-32(39-29)33(4)11-13-40(14-12-33)30-25-16-24(17-27(25)36-19-37-30)23-7-9-26(35-18-23)31(41)34-5;1-4-27(41)25-10-7-21(17-35-25)22-15-24-26(16-22)36-18-37-29(24)40-13-11-32(3,12-14-40)30-38-19(2)28(39-30)20-5-8-23(9-6-20)42-31(33)34/h6-11,16-17,20H,5,12-15,18-19H2,1-4H3,(H,37,38)(H,40,41);7-10,15-16,18-19H,6,11-14,17H2,1-5H3,(H,34,41)(H,38,39);5-10,15,17-18,31H,4,11-14,16H2,1-3H3,(H,38,39).
What are the key properties of 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid?
1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid has a molecular weight of 1714.05 g/mol, XLogP of 17.71, 24 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-1-one;5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide;2-[4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 159076001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).