[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone

C29H31BrFN7O — CID 21050100

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(Br)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C29H31BrFN7O/c30-21-4-5-25-24(18-21)35-27(23-3-1-2-11-33-23)38(25)22-7-13-37(14-8-22)28(39)29(31)9-15-36(16-10-29)19-20-6-12-34-26(32)17-20/h1-6,11-12,17-18,22H,7-10,13-16,19H2,(H2,32,34)
InChIKeySXXJPWZCUOXEDW-UHFFFAOYSA-N
MW592.52 g/mol
LogP5.01
Rot. Bonds5

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 21050100) has the molecular formula C29H31BrFN7O and a molecular weight of 592.52 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID21050100
Molecular FormulaC29H31BrFN7O
Molecular Weight592.52 g/mol
Exact Mass591.18
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(Br)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C29H31BrFN7O/c30-21-4-5-25-24(18-21)35-27(23-3-1-2-11-33-23)38(25)22-7-13-37(14-8-22)28(39)29(31)9-15-36(16-10-29)19-20-6-12-34-26(32)17-20/h1-6,11-12,17-18,22H,7-10,13-16,19H2,(H2,32,34)
InChIKeySXXJPWZCUOXEDW-UHFFFAOYSA-N
XLogP5.01
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-4-ylpurin-6-amine
CID 25053059
N-(4-bromophenyl)-4-(2-phenylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxamide
CID 44522159
1-[1-[1-[(2-Amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrimidin-2-ylbenzimidazol-2-one
CID 72375119
N-(4-Bromo-3-methylphenyl)-3-{3-phenyl-3H-imidazo[4,5-B]pyridin-2-YL}propanamide
CID 16009197
[1-[(2-Amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 9913148
[1-[(2-Amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050106
[1-[(2-Amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 23582465
N-(4-Bromo-3-methylphenyl)-3-({3H-imidazo[4,5-B]pyridin-3-YL}methyl)piperidine-1-carboxamide
CID 91904187
N-(4-Bromo-3-methylphenyl)-3-({2-methyl-3H-imidazo[4,5-B]pyridin-3-YL}methyl)piperidine-1-carboxamide
CID 91904226
[1-[(2-Amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-morpholin-4-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 44215796
[1-[(2-Amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5,6-difluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 44215797
N-(4-Bromo-2-fluorophenyl)-4-{3H-imidazo[4,5-B]pyridin-3-YL}piperidine-1-carboxamide
CID 46286538

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 21050100) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is Nc1cc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(Br)ccc54)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is SXXJPWZCUOXEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrFN7O/c30-21-4-5-25-24(18-21)35-27(23-3-1-2-11-33-23)38(25)22-7-13-37(14-8-22)28(39)29(31)9-15-36(16-10-29)19-20-6-12-34-26(32)17-20/h1-6,11-12,17-18,22H,7-10,13-16,19H2,(H2,32,34).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 592.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).