4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile

C24H20F3N7 — CID 139392679

IUPAC4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
SMILESC[C@]1(N)CCN(c2c(-c3ccnc(C#N)c3)cncc2-c2nc3c(C(F)(F)F)cccc3[nH]2)C1
InChIInChI=1S/C24H20F3N7/c1-23(29)6-8-34(13-23)21-16(14-5-7-31-15(9-14)10-28)11-30-12-17(21)22-32-19-4-2-3-18(20(19)33-22)24(25,26)27/h2-5,7,9,11-12H,6,8,13,29H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyHRTDUKVWBYMBEV-QHCPKHFHSA-N
MW463.47 g/mol
LogP4.50
Rot. Bonds3

About 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile

4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile (PubChem CID 139392679) has the molecular formula C24H20F3N7 and a molecular weight of 463.47 g/mol. Its IUPAC name is 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
PubChem CID139392679
Molecular FormulaC24H20F3N7
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Name4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
SMILESC[C@]1(N)CCN(c2c(-c3ccnc(C#N)c3)cncc2-c2nc3c(C(F)(F)F)cccc3[nH]2)C1
InChIInChI=1S/C24H20F3N7/c1-23(29)6-8-34(13-23)21-16(14-5-7-31-15(9-14)10-28)11-30-12-17(21)22-32-19-4-2-3-18(20(19)33-22)24(25,26)27/h2-5,7,9,11-12H,6,8,13,29H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyHRTDUKVWBYMBEV-QHCPKHFHSA-N
XLogP4.50
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
CID 139392695
(3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine
CID 139392551
1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-(1H-indol-5-yl)-4-pyridinyl]-3-methylpyrrolidin-3-amine
CID 139392696
5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 139392634
5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide
CID 139392846
3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 139392773
3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
CID 139392805
5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 139392794
tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
CID 139392857
4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine
CID 70929989
4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
CID 168865937
4-[4-ethyl-5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile
CID 146613152

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile (CID 139392679) is 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile is C[C@]1(N)CCN(c2c(-c3ccnc(C#N)c3)cncc2-c2nc3c(C(F)(F)F)cccc3[nH]2)C1.
What is the InChIKey of 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile?
The InChIKey is HRTDUKVWBYMBEV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20F3N7/c1-23(29)6-8-34(13-23)21-16(14-5-7-31-15(9-14)10-28)11-30-12-17(21)22-32-19-4-2-3-18(20(19)33-22)24(25,26)27/h2-5,7,9,11-12H,6,8,13,29H2,1H3,(H,32,33)/t23-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile?
4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 463.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 139392679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).