(2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide

C21H19N5O3S — CID 171442846

IUPAC(2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccc3ccncc3c2)c2[nH]ncc2c1
InChIInChI=1S/C21H19N5O3S/c1-13-8-16-12-23-25-20(16)19(9-13)30(28,29)26-7-5-18(26)21(27)24-17-3-2-14-4-6-22-11-15(14)10-17/h2-4,6,8-12,18H,5,7H2,1H3,(H,23,25)(H,24,27)/t18-/m0/s1
InChIKeyZTUZSTJDSNRJGV-SFHVURJKSA-N
MW421.48 g/mol
LogP2.82
Rot. Bonds4

About (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide

(2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide (PubChem CID 171442846) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
PubChem CID171442846
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name(2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccc3ccncc3c2)c2[nH]ncc2c1
InChIInChI=1S/C21H19N5O3S/c1-13-8-16-12-23-25-20(16)19(9-13)30(28,29)26-7-5-18(26)21(27)24-17-3-2-14-4-6-22-11-15(14)10-17/h2-4,6,8-12,18H,5,7H2,1H3,(H,23,25)(H,24,27)/t18-/m0/s1
InChIKeyZTUZSTJDSNRJGV-SFHVURJKSA-N
XLogP2.82
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-quinolin-7-ylazetidine-2-carboxamide
CID 171395425
N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
CID 171395599
(2S)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
CID 171442826
(2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
CID 171442835
(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide
CID 171442869
(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid
CID 164573728
1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide
CID 174227244
1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide
CID 164573603
1-(5-bromothiophen-2-yl)sulfonyl-N-(1H-indazol-6-yl)piperidine-2-carboxamide
CID 166188077
2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]-N-quinolin-7-ylacetamide
CID 171395555
N-(2-oxochromen-6-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60522629
4-(dimethylamino)-N-[2-[(2R)-2-(isoquinolin-7-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]pyridine-3-carboxamide
CID 172890180

Frequently Asked Questions

What is the IUPAC name of (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide (CID 171442846) is (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide is Cc1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccc3ccncc3c2)c2[nH]ncc2c1.
What is the InChIKey of (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
The InChIKey is ZTUZSTJDSNRJGV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-13-8-16-12-23-25-20(16)19(9-13)30(28,29)26-7-5-18(26)21(27)24-17-3-2-14-4-6-22-11-15(14)10-17/h2-4,6,8-12,18H,5,7H2,1H3,(H,23,25)(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
(2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide is sourced from PubChem (CID 171442846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).