2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine

C23H22N6 — CID 95119958

IUPAC2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine
SMILESc1cc(-c2cc([C@@H]3CCN(Cc4ccc(-n5cncn5)cc4)C3)ccn2)ccn1
InChIInChI=1S/C23H22N6/c1-3-22(29-17-25-16-27-29)4-2-18(1)14-28-12-8-21(15-28)20-7-11-26-23(13-20)19-5-9-24-10-6-19/h1-7,9-11,13,16-17,21H,8,12,14-15H2/t21-/m1/s1
InChIKeyLBHOVFUCHZCMLB-OAQYLSRUSA-N
MW382.47 g/mol
LogP3.71
Rot. Bonds5

About 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine

2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine (PubChem CID 95119958) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine
PubChem CID95119958
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine
SMILESc1cc(-c2cc([C@@H]3CCN(Cc4ccc(-n5cncn5)cc4)C3)ccn2)ccn1
InChIInChI=1S/C23H22N6/c1-3-22(29-17-25-16-27-29)4-2-18(1)14-28-12-8-21(15-28)20-7-11-26-23(13-20)19-5-9-24-10-6-19/h1-7,9-11,13,16-17,21H,8,12,14-15H2/t21-/m1/s1
InChIKeyLBHOVFUCHZCMLB-OAQYLSRUSA-N
XLogP3.71
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine with MolForge

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Related Compounds

1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone
CID 50963042
[4-[4-[(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]-2-pyridinyl]phenyl]methanol
CID 95131742
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]quinoline
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3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol
CID 95127637
2-(4-propan-2-yloxyphenyl)-4-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine
CID 95129452
5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
CID 95148833
2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid
CID 95122056
4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110258581
4-[1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]oxypyridine
CID 75439533
3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine
CID 74579979

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine?
The IUPAC name of 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine (CID 95119958) is 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine.
What is the SMILES notation for 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine?
The canonical SMILES for 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine is c1cc(-c2cc([C@@H]3CCN(Cc4ccc(-n5cncn5)cc4)C3)ccn2)ccn1.
What is the InChIKey of 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine?
The InChIKey is LBHOVFUCHZCMLB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N6/c1-3-22(29-17-25-16-27-29)4-2-18(1)14-28-12-8-21(15-28)20-7-11-26-23(13-20)19-5-9-24-10-6-19/h1-7,9-11,13,16-17,21H,8,12,14-15H2/t21-/m1/s1.
What are the key properties of 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine?
2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine has a molecular weight of 382.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine is sourced from PubChem (CID 95119958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).