(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C27H23ClFN5O4 — CID 70319039

IUPAC(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2N(C)C(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12
InChIInChI=1S/C27H23ClFN5O4/c1-14-16-6-8-22(18(16)5-4-17(14)27(37)38)33(2)26(36)23-12-21(32-24-9-10-31-34(23)24)25(35)30-13-15-3-7-20(29)19(28)11-15/h3-5,7,9-12,22H,6,8,13H2,1-2H3,(H,30,35)(H,37,38)/t22-/m0/s1
InChIKeyMEHJBIXCFIYTER-QFIPXVFZSA-N
MW535.96 g/mol
LogP4.22
Rot. Bonds6

About (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 70319039) has the molecular formula C27H23ClFN5O4 and a molecular weight of 535.96 g/mol. Its IUPAC name is (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID70319039
Molecular FormulaC27H23ClFN5O4
Molecular Weight535.96 g/mol
Exact Mass535.14
IUPAC Name(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2N(C)C(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12
InChIInChI=1S/C27H23ClFN5O4/c1-14-16-6-8-22(18(16)5-4-17(14)27(37)38)33(2)26(36)23-12-21(32-24-9-10-31-34(23)24)25(35)30-13-15-3-7-20(29)19(28)11-15/h3-5,7,9-12,22H,6,8,13H2,1-2H3,(H,30,35)(H,37,38)/t22-/m0/s1
InChIKeyMEHJBIXCFIYTER-QFIPXVFZSA-N
XLogP4.22
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168
(1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462817
(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460866
(1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461221
(1S)-1-[[5-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462619
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461042
(1R)-1-[[5-[(2-cyano-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24871903
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462584
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461113
(1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 89076842
tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate
CID 149029699

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 70319039) is (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2N(C)C(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12.
What is the InChIKey of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is MEHJBIXCFIYTER-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23ClFN5O4/c1-14-16-6-8-22(18(16)5-4-17(14)27(37)38)33(2)26(36)23-12-21(32-24-9-10-31-34(23)24)25(35)30-13-15-3-7-20(29)19(28)11-15/h3-5,7,9-12,22H,6,8,13H2,1-2H3,(H,30,35)(H,37,38)/t22-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 535.96 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 70319039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).