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

C30H29F2N7O2 — CID 118356338

IUPAC4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C(N)=O)cc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C30H29F2N7O2/c1-17-24(20-4-3-5-21(14-20)41-29(31)32)38-28(36-17)30(2)10-12-39(13-11-30)27-22-15-23(37-26(22)34-16-35-27)18-6-8-19(9-7-18)25(33)40/h3-9,14-16,29H,10-13H2,1-2H3,(H2,33,40)(H,36,38)(H,34,35,37)
InChIKeySVSURIVVEDGYPX-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.58
Rot. Bonds7

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

4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 118356338) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID118356338
Molecular FormulaC30H29F2N7O2
Molecular Weight557.61 g/mol
Exact Mass557.24
IUPAC Name4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C(N)=O)cc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C30H29F2N7O2/c1-17-24(20-4-3-5-21(14-20)41-29(31)32)38-28(36-17)30(2)10-12-39(13-11-30)27-22-15-23(37-26(22)34-16-35-27)18-6-8-19(9-7-18)25(33)40/h3-9,14-16,29H,10-13H2,1-2H3,(H2,33,40)(H,36,38)(H,34,35,37)
InChIKeySVSURIVVEDGYPX-UHFFFAOYSA-N
XLogP5.58
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (CID 118356338) is 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C(N)=O)cc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is SVSURIVVEDGYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-17-24(20-4-3-5-21(14-20)41-29(31)32)38-28(36-17)30(2)10-12-39(13-11-30)27-22-15-23(37-26(22)34-16-35-27)18-6-8-19(9-7-18)25(33)40/h3-9,14-16,29H,10-13H2,1-2H3,(H2,33,40)(H,36,38)(H,34,35,37).
What are the key properties of 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 557.61 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 118356338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).