N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C32H31ClF2N6 — CID 142124004

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESFC(F)c1cnc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(Cl)c1
InChIInChI=1S/C32H31ClF2N6/c33-25-15-24(32(34)35)17-38-28(25)18-36-16-21-10-12-22(13-11-21)19-41(20-30-39-26-7-1-2-8-27(26)40-30)29-9-3-5-23-6-4-14-37-31(23)29/h1-2,4,6-8,10-15,17,29,32,36H,3,5,9,16,18-20H2,(H,39,40)
InChIKeyBPBOBEGJRMRNKV-UHFFFAOYSA-N
MW573.09 g/mol
LogP7.31
Rot. Bonds10

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 142124004) has the molecular formula C32H31ClF2N6 and a molecular weight of 573.09 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID142124004
Molecular FormulaC32H31ClF2N6
Molecular Weight573.09 g/mol
Exact Mass572.23
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESFC(F)c1cnc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(Cl)c1
InChIInChI=1S/C32H31ClF2N6/c33-25-15-24(32(34)35)17-38-28(25)18-36-16-21-10-12-22(13-11-21)19-41(20-30-39-26-7-1-2-8-27(26)40-30)29-9-3-5-23-6-4-14-37-31(23)29/h1-2,4,6-8,10-15,17,29,32,36H,3,5,9,16,18-20H2,(H,39,40)
InChIKeyBPBOBEGJRMRNKV-UHFFFAOYSA-N
XLogP7.31
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Related Compounds

Mavorixafor
CID 11256587
B-Raf inhibitor 1
CID 44223999
(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11610819
2-(4-chlorophenyl)-3H-imidazo[4,5-c]quinoline
CID 10540663
6-(4-{[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}phenyl)-5-phenylnicotinonitrile
CID 11431759
Gsk1331258
CID 46190877
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-piperidin-1-ylisoquinolin-1-amine
CID 24788725
[1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
CID 139392693
(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine
CID 139392904
(3-aminomethyl-benzyl)-(1H-benzoimidazol-2-ylmethyl)-(5,6,7,8-tetrahydro-quinolin-8-yl)-amine
CID 9887073
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 9959718

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 142124004) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is FC(F)c1cnc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(Cl)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is BPBOBEGJRMRNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N6/c33-25-15-24(32(34)35)17-38-28(25)18-36-16-21-10-12-22(13-11-21)19-41(20-30-39-26-7-1-2-8-27(26)40-30)29-9-3-5-23-6-4-14-37-31(23)29/h1-2,4,6-8,10-15,17,29,32,36H,3,5,9,16,18-20H2,(H,39,40).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 573.09 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(difluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 142124004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).