1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide

C30H27ClFN7O4 — CID 137363381

IUPAC1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)c3cccnc3)cc12
InChIInChI=1S/C30H27ClFN7O4/c31-22-5-1-3-17(25(22)32)14-35-30(43)27-16-6-8-20(11-16)39(27)24(40)15-38-23-9-7-19(12-21(23)26(37-38)28(33)41)36-29(42)18-4-2-10-34-13-18/h1-5,7,9-10,12-13,16,20,27H,6,8,11,14-15H2,(H2,33,41)(H,35,43)(H,36,42)/t16-,20-,27-/m0/s1
InChIKeyPWLDBPDJJRWZDV-ZQDHAPQSSA-N
MW604.04 g/mol
LogP3.27
Rot. Bonds8

About 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide

1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide (PubChem CID 137363381) has the molecular formula C30H27ClFN7O4 and a molecular weight of 604.04 g/mol. Its IUPAC name is 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide
PubChem CID137363381
Molecular FormulaC30H27ClFN7O4
Molecular Weight604.04 g/mol
Exact Mass603.18
IUPAC Name1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)c3cccnc3)cc12
InChIInChI=1S/C30H27ClFN7O4/c31-22-5-1-3-17(25(22)32)14-35-30(43)27-16-6-8-20(11-16)39(27)24(40)15-38-23-9-7-19(12-21(23)26(37-38)28(33)41)36-29(42)18-4-2-10-34-13-18/h1-5,7,9-10,12-13,16,20,27H,6,8,11,14-15H2,(H2,33,41)(H,35,43)(H,36,42)/t16-,20-,27-/m0/s1
InChIKeyPWLDBPDJJRWZDV-ZQDHAPQSSA-N
XLogP3.27
TPSA152.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.04
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide with MolForge

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Related Compounds

(1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142496142
6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 137362471
1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-cyanopyrimidin-5-yl)indazole-3-carboxamide
CID 142496297
tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate
CID 142495989
5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 142495954
1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129229504
1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129229231
1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129229585
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide
CID 137117792
1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide
CID 137363333
methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate
CID 129229646
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(methylamino)indazole-3-carboxamide
CID 130323110

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide (CID 137363381) is 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)c3cccnc3)cc12.
What is the InChIKey of 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide?
The InChIKey is PWLDBPDJJRWZDV-ZQDHAPQSSA-N. The full InChI is InChI=1S/C30H27ClFN7O4/c31-22-5-1-3-17(25(22)32)14-35-30(43)27-16-6-8-20(11-16)39(27)24(40)15-38-23-9-7-19(12-21(23)26(37-38)28(33)41)36-29(42)18-4-2-10-34-13-18/h1-5,7,9-10,12-13,16,20,27H,6,8,11,14-15H2,(H2,33,41)(H,35,43)(H,36,42)/t16-,20-,27-/m0/s1.
What are the key properties of 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide?
1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide has a molecular weight of 604.04 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide is sourced from PubChem (CID 137363381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).