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

C29H24F3N7O — CID 118413868

IUPAC4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C(F)(F)F)c1
InChIInChI=1S/C29H24F3N7O/c1-40-21-4-2-3-20(13-21)24-25(29(30,31)32)38-26(37-24)19-9-11-39(12-10-19)28-22-14-23(36-27(22)34-16-35-28)18-7-5-17(15-33)6-8-18/h2-8,13-14,16,19H,9-12H2,1H3,(H,37,38)(H,34,35,36)
InChIKeySAXDGUCHHGQFRO-UHFFFAOYSA-N
MW543.55 g/mol
LogP6.30
Rot. Bonds5

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

4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413868) has the molecular formula C29H24F3N7O and a molecular weight of 543.55 g/mol. Its IUPAC name is 4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID118413868
Molecular FormulaC29H24F3N7O
Molecular Weight543.55 g/mol
Exact Mass543.20
IUPAC Name4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C(F)(F)F)c1
InChIInChI=1S/C29H24F3N7O/c1-40-21-4-2-3-20(13-21)24-25(29(30,31)32)38-26(37-24)19-9-11-39(12-10-19)28-22-14-23(36-27(22)34-16-35-28)18-7-5-17(15-33)6-8-18/h2-8,13-14,16,19H,9-12H2,1H3,(H,37,38)(H,34,35,36)
InChIKeySAXDGUCHHGQFRO-UHFFFAOYSA-N
XLogP6.30
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-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-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413868) is 4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-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-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is COc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is SAXDGUCHHGQFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O/c1-40-21-4-2-3-20(13-21)24-25(29(30,31)32)38-26(37-24)19-9-11-39(12-10-19)28-22-14-23(36-27(22)34-16-35-28)18-7-5-17(15-33)6-8-18/h2-8,13-14,16,19H,9-12H2,1H3,(H,37,38)(H,34,35,36).
What are the key properties of 4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 543.55 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).