(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C34H28ClFN6O5 — CID 25017097

IUPAC(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3ncc(C(=O)Nc4ccccc4Cl)c3n2)cc1F
InChIInChI=1S/C34H28ClFN6O5/c1-17-7-8-19(13-25(17)36)15-37-32(44)28-14-29(33(45)40-26-12-11-20-18(2)21(34(46)47)9-10-22(20)26)42-30(39-28)23(16-38-42)31(43)41-27-6-4-3-5-24(27)35/h3-10,13-14,16,26H,11-12,15H2,1-2H3,(H,37,44)(H,40,45)(H,41,43)(H,46,47)/t26-/m0/s1
InChIKeyATJBYZJTOJFNFJ-SANMLTNESA-N
MW655.09 g/mol
LogP5.44
Rot. Bonds8

About (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25017097) has the molecular formula C34H28ClFN6O5 and a molecular weight of 655.09 g/mol. Its IUPAC name is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25017097
Molecular FormulaC34H28ClFN6O5
Molecular Weight655.09 g/mol
Exact Mass654.18
IUPAC Name(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3ncc(C(=O)Nc4ccccc4Cl)c3n2)cc1F
InChIInChI=1S/C34H28ClFN6O5/c1-17-7-8-19(13-25(17)36)15-37-32(44)28-14-29(33(45)40-26-12-11-20-18(2)21(34(46)47)9-10-22(20)26)42-30(39-28)23(16-38-42)31(43)41-27-6-4-3-5-24(27)35/h3-10,13-14,16,26H,11-12,15H2,1-2H3,(H,37,44)(H,40,45)(H,41,43)(H,46,47)/t26-/m0/s1
InChIKeyATJBYZJTOJFNFJ-SANMLTNESA-N
XLogP5.44
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.09
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25017097) is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3ncc(C(=O)Nc4ccccc4Cl)c3n2)cc1F.
What is the InChIKey of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ATJBYZJTOJFNFJ-SANMLTNESA-N. The full InChI is InChI=1S/C34H28ClFN6O5/c1-17-7-8-19(13-25(17)36)15-37-32(44)28-14-29(33(45)40-26-12-11-20-18(2)21(34(46)47)9-10-22(20)26)42-30(39-28)23(16-38-42)31(43)41-27-6-4-3-5-24(27)35/h3-10,13-14,16,26H,11-12,15H2,1-2H3,(H,37,44)(H,40,45)(H,41,43)(H,46,47)/t26-/m0/s1.
What are the key properties of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 655.09 g/mol, XLogP of 5.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25017097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).