5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide

C29H28N6O2 — CID 170408885

IUPAC5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide
SMILESCc1cccc([C@H](C)NC(=O)c2cn(C)c3ccc(-c4ccc5nc(NC(=O)C6CC6)cn5n4)cc23)c1
InChIInChI=1S/C29H28N6O2/c1-17-5-4-6-20(13-17)18(2)30-29(37)23-15-34(3)25-11-9-21(14-22(23)25)24-10-12-27-31-26(16-35(27)33-24)32-28(36)19-7-8-19/h4-6,9-16,18-19H,7-8H2,1-3H3,(H,30,37)(H,32,36)/t18-/m0/s1
InChIKeyYSKYFJWAEFSCEP-SFHVURJKSA-N
MW492.58 g/mol
LogP5.04
Rot. Bonds6

About 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide

5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide (PubChem CID 170408885) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide
PubChem CID170408885
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide
SMILESCc1cccc([C@H](C)NC(=O)c2cn(C)c3ccc(-c4ccc5nc(NC(=O)C6CC6)cn5n4)cc23)c1
InChIInChI=1S/C29H28N6O2/c1-17-5-4-6-20(13-17)18(2)30-29(37)23-15-34(3)25-11-9-21(14-22(23)25)24-10-12-27-31-26(16-35(27)33-24)32-28(36)19-7-8-19/h4-6,9-16,18-19H,7-8H2,1-3H3,(H,30,37)(H,32,36)/t18-/m0/s1
InChIKeyYSKYFJWAEFSCEP-SFHVURJKSA-N
XLogP5.04
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide
CID 170408864
5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 170009715
CID 174087484
CID 174087484
N-[1-(3-fluorophenyl)ethyl]-5-[2-(3-hydroxyazetidin-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylindole-3-carboxamide
CID 170010037
5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1R)-1-(3-fluorophenyl)-2-hydroxyethyl]-1-methylindole-3-carboxamide
CID 170008683
5-(2-formamido-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-N-(1-phenylethyl)indole-3-carboxamide
CID 170007745
5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[2-(4-methylphenyl)butan-2-yl]indole-3-carboxamide
CID 170012281
N-[6-[2-[4-[(3-methylphenyl)carbamoylamino]phenyl]ethynyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 118638412
N-[(1S)-1-(3-chlorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 9181387
2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid
CID 81369000
cyclopropyl-(1,5-dimethylindol-3-yl)methanone
CID 82278819
4-(aminomethyl)-N-[(1S)-1-(3-methylphenyl)ethyl]cyclohexane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide?
The IUPAC name of 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide (CID 170408885) is 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide.
What is the SMILES notation for 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide?
The canonical SMILES for 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide is Cc1cccc([C@H](C)NC(=O)c2cn(C)c3ccc(-c4ccc5nc(NC(=O)C6CC6)cn5n4)cc23)c1.
What is the InChIKey of 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide?
The InChIKey is YSKYFJWAEFSCEP-SFHVURJKSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-17-5-4-6-20(13-17)18(2)30-29(37)23-15-34(3)25-11-9-21(14-22(23)25)24-10-12-27-31-26(16-35(27)33-24)32-28(36)19-7-8-19/h4-6,9-16,18-19H,7-8H2,1-3H3,(H,30,37)(H,32,36)/t18-/m0/s1.
What are the key properties of 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide?
5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 170408885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).