4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

C29H25F2N7 — CID 118413882

IUPAC4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc(C(F)F)cc1
InChIInChI=1S/C29H25F2N7/c1-17-25(20-6-8-21(9-7-20)26(30)31)37-27(35-17)22-10-12-38(13-11-22)29-23-14-24(36-28(23)33-16-34-29)19-4-2-18(15-32)3-5-19/h2-9,14,16,22,26H,10-13H2,1H3,(H,35,37)(H,33,34,36)
InChIKeyWRDNIRIDROZTPC-UHFFFAOYSA-N
MW509.56 g/mol
LogP6.52
Rot. Bonds5

About 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413882) has the molecular formula C29H25F2N7 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID118413882
Molecular FormulaC29H25F2N7
Molecular Weight509.56 g/mol
Exact Mass509.21
IUPAC Name4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc(C(F)F)cc1
InChIInChI=1S/C29H25F2N7/c1-17-25(20-6-8-21(9-7-20)26(30)31)37-27(35-17)22-10-12-38(13-11-22)29-23-14-24(36-28(23)33-16-34-29)19-4-2-18(15-32)3-5-19/h2-9,14,16,22,26H,10-13H2,1H3,(H,35,37)(H,33,34,36)
InChIKeyWRDNIRIDROZTPC-UHFFFAOYSA-N
XLogP6.52
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413882) is 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc(C(F)F)cc1.
What is the InChIKey of 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is WRDNIRIDROZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7/c1-17-25(20-6-8-21(9-7-20)26(30)31)37-27(35-17)22-10-12-38(13-11-22)29-23-14-24(36-28(23)33-16-34-29)19-4-2-18(15-32)3-5-19/h2-9,14,16,22,26H,10-13H2,1H3,(H,35,37)(H,33,34,36).
What are the key properties of 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 509.56 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).