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

C29H24F3N7 — CID 118413954

IUPAC4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-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)F)cc1
InChIInChI=1S/C29H24F3N7/c1-17-25(20-6-8-22(9-7-20)29(30,31)32)38-26(36-17)21-10-12-39(13-11-21)28-23-14-24(37-27(23)34-16-35-28)19-4-2-18(15-33)3-5-19/h2-9,14,16,21H,10-13H2,1H3,(H,36,38)(H,34,35,37)
InChIKeyPTYONZQXJOCCET-UHFFFAOYSA-N
MW527.55 g/mol
LogP6.60
Rot. Bonds4

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

4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413954) has the molecular formula C29H24F3N7 and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID118413954
Molecular FormulaC29H24F3N7
Molecular Weight527.55 g/mol
Exact Mass527.20
IUPAC Name4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-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)F)cc1
InChIInChI=1S/C29H24F3N7/c1-17-25(20-6-8-22(9-7-20)29(30,31)32)38-26(36-17)21-10-12-39(13-11-21)28-23-14-24(37-27(23)34-16-35-28)19-4-2-18(15-33)3-5-19/h2-9,14,16,21H,10-13H2,1H3,(H,36,38)(H,34,35,37)
InChIKeyPTYONZQXJOCCET-UHFFFAOYSA-N
XLogP6.60
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-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-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413954) is 4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-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-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-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)F)cc1.
What is the InChIKey of 4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is PTYONZQXJOCCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7/c1-17-25(20-6-8-22(9-7-20)29(30,31)32)38-26(36-17)21-10-12-39(13-11-21)28-23-14-24(37-27(23)34-16-35-28)19-4-2-18(15-33)3-5-19/h2-9,14,16,21H,10-13H2,1H3,(H,36,38)(H,34,35,37).
What are the key properties of 4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 527.55 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).