2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid

C31H30F2N6O4 — CID 118414223

IUPAC2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(OCC(=O)O)cc5)cc34)CC2)nc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C31H30F2N6O4/c1-18-26(20-5-9-22(10-6-20)43-30(32)33)38-29(36-18)31(2)11-13-39(14-12-31)28-23-15-24(37-27(23)34-17-35-28)19-3-7-21(8-4-19)42-16-25(40)41/h3-10,15,17,30H,11-14,16H2,1-2H3,(H,36,38)(H,40,41)(H,34,35,37)
InChIKeyDKZQYSZDAWQUAM-UHFFFAOYSA-N
MW588.62 g/mol
LogP5.95
Rot. Bonds9

About 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid

2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid (PubChem CID 118414223) has the molecular formula C31H30F2N6O4 and a molecular weight of 588.62 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid
PubChem CID118414223
Molecular FormulaC31H30F2N6O4
Molecular Weight588.62 g/mol
Exact Mass588.23
IUPAC Name2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(OCC(=O)O)cc5)cc34)CC2)nc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C31H30F2N6O4/c1-18-26(20-5-9-22(10-6-20)43-30(32)33)38-29(36-18)31(2)11-13-39(14-12-31)28-23-15-24(37-27(23)34-17-35-28)19-3-7-21(8-4-19)42-16-25(40)41/h3-10,15,17,30H,11-14,16H2,1-2H3,(H,36,38)(H,40,41)(H,34,35,37)
InChIKeyDKZQYSZDAWQUAM-UHFFFAOYSA-N
XLogP5.95
TPSA129.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid (CID 118414223) is 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(OCC(=O)O)cc5)cc34)CC2)nc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid?
The InChIKey is DKZQYSZDAWQUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O4/c1-18-26(20-5-9-22(10-6-20)43-30(32)33)38-29(36-18)31(2)11-13-39(14-12-31)28-23-15-24(37-27(23)34-17-35-28)19-3-7-21(8-4-19)42-16-25(40)41/h3-10,15,17,30H,11-14,16H2,1-2H3,(H,36,38)(H,40,41)(H,34,35,37).
What are the key properties of 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid?
2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid has a molecular weight of 588.62 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 118414223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).