trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide

C30H31ClN6O2 — CID 165132856

IUPACtrans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCN1CC(O)(c2cc(C3CC3)cn3cc(CNc4ccnc(NC(=O)[C@H]5C[C@@H]5c5cccc(Cl)c5)c4)nc23)C1
InChIInChI=1S/C30H31ClN6O2/c1-36-16-30(39,17-36)26-10-20(18-5-6-18)14-37-15-23(34-28(26)37)13-33-22-7-8-32-27(11-22)35-29(38)25-12-24(25)19-3-2-4-21(31)9-19/h2-4,7-11,14-15,18,24-25,39H,5-6,12-13,16-17H2,1H3,(H2,32,33,35,38)/t24-,25+/m1/s1
InChIKeyYMQQFPLQXDDINU-RPBOFIJWSA-N
MW543.07 g/mol
LogP4.75
Rot. Bonds8

About trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 165132856) has the molecular formula C30H31ClN6O2 and a molecular weight of 543.07 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID165132856
Molecular FormulaC30H31ClN6O2
Molecular Weight543.07 g/mol
Exact Mass542.22
IUPAC Nametrans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCN1CC(O)(c2cc(C3CC3)cn3cc(CNc4ccnc(NC(=O)[C@H]5C[C@@H]5c5cccc(Cl)c5)c4)nc23)C1
InChIInChI=1S/C30H31ClN6O2/c1-36-16-30(39,17-36)26-10-20(18-5-6-18)14-37-15-23(34-28(26)37)13-33-22-7-8-32-27(11-22)35-29(38)25-12-24(25)19-3-2-4-21(31)9-19/h2-4,7-11,14-15,18,24-25,39H,5-6,12-13,16-17H2,1H3,(H2,32,33,35,38)/t24-,25+/m1/s1
InChIKeyYMQQFPLQXDDINU-RPBOFIJWSA-N
XLogP4.75
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.07
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 165131687
N-[4-[(8-acetyl-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 171758474
methyl 2-[2-[[[2-[[(2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-4-pyridinyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]acetate
CID 167228597
trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 165131963
(1S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 165131577
2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 170774731
trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(6-cyclopropylimidazo[1,2-b]pyridazin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 165134136
trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(6-propan-2-ylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 165132388
trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxamide
CID 165133543
trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-methyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 171473406
2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(1,2,4-triazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 170774625
trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 165133893

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide (CID 165132856) is trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide is CN1CC(O)(c2cc(C3CC3)cn3cc(CNc4ccnc(NC(=O)[C@H]5C[C@@H]5c5cccc(Cl)c5)c4)nc23)C1.
What is the InChIKey of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is YMQQFPLQXDDINU-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H31ClN6O2/c1-36-16-30(39,17-36)26-10-20(18-5-6-18)14-37-15-23(34-28(26)37)13-33-22-7-8-32-27(11-22)35-29(38)25-12-24(25)19-3-2-4-21(31)9-19/h2-4,7-11,14-15,18,24-25,39H,5-6,12-13,16-17H2,1H3,(H2,32,33,35,38)/t24-,25+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 543.07 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-hydroxy-1-methylazetidin-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165132856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).