1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C22H21ClFN5O3 — CID 165416442

IUPAC1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C22H21ClFN5O3/c23-15-7-3-5-13(19(15)24)11-26-22(32)17-9-4-10-28(17)18(30)12-29-16-8-2-1-6-14(16)20(27-29)21(25)31/h1-3,5-8,17H,4,9-12H2,(H2,25,31)(H,26,32)/t17-/m0/s1
InChIKeyCNXBYALMVOPTMF-KRWDZBQOSA-N
MW457.89 g/mol
LogP2.24
Rot. Bonds6

About 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 165416442) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID165416442
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Name1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C22H21ClFN5O3/c23-15-7-3-5-13(19(15)24)11-26-22(32)17-9-4-10-28(17)18(30)12-29-16-8-2-1-6-14(16)20(27-29)21(25)31/h1-3,5-8,17H,4,9-12H2,(H2,25,31)(H,26,32)/t17-/m0/s1
InChIKeyCNXBYALMVOPTMF-KRWDZBQOSA-N
XLogP2.24
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 165416442) is 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is CNXBYALMVOPTMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c23-15-7-3-5-13(19(15)24)11-26-22(32)17-9-4-10-28(17)18(30)12-29-16-8-2-1-6-14(16)20(27-29)21(25)31/h1-3,5-8,17H,4,9-12H2,(H2,25,31)(H,26,32)/t17-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 457.89 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 165416442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).