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

C29H24ClFN8O3 — CID 142496297

IUPAC1-[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
SMILESN#Cc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)cn1
InChIInChI=1S/C29H24ClFN8O3/c30-21-3-1-2-17(25(21)31)11-36-29(42)27-16-4-6-19(8-16)39(27)24(40)14-38-22-7-5-15(9-20(22)26(37-38)28(33)41)18-12-34-23(10-32)35-13-18/h1-3,5,7,9,12-13,16,19,27H,4,6,8,11,14H2,(H2,33,41)(H,36,42)/t16-,19+,27-/m0/s1
InChIKeyQEHBYWHKFWXQKG-OIXWISFJSA-N
MW587.02 g/mol
LogP2.95
Rot. Bonds7

About 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

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 (PubChem CID 142496297) has the molecular formula C29H24ClFN8O3 and a molecular weight of 587.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID142496297
Molecular FormulaC29H24ClFN8O3
Molecular Weight587.02 g/mol
Exact Mass586.16
IUPAC Name1-[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
SMILESN#Cc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)cn1
InChIInChI=1S/C29H24ClFN8O3/c30-21-3-1-2-17(25(21)31)11-36-29(42)27-16-4-6-19(8-16)39(27)24(40)14-38-22-7-5-15(9-20(22)26(37-38)28(33)41)18-12-34-23(10-32)35-13-18/h1-3,5,7,9,12-13,16,19,27H,4,6,8,11,14H2,(H2,33,41)(H,36,42)/t16-,19+,27-/m0/s1
InChIKeyQEHBYWHKFWXQKG-OIXWISFJSA-N
XLogP2.95
TPSA159.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.02
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142496055
(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
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
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
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-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide
CID 142496180
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-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217446
(1R,3S)-2-[2-(3-acetyl-5-methylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163586816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)cn1.
What is the InChIKey of 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?
The InChIKey is QEHBYWHKFWXQKG-OIXWISFJSA-N. The full InChI is InChI=1S/C29H24ClFN8O3/c30-21-3-1-2-17(25(21)31)11-36-29(42)27-16-4-6-19(8-16)39(27)24(40)14-38-22-7-5-15(9-20(22)26(37-38)28(33)41)18-12-34-23(10-32)35-13-18/h1-3,5,7,9,12-13,16,19,27H,4,6,8,11,14H2,(H2,33,41)(H,36,42)/t16-,19+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 587.02 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142496297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).