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

C25H19ClFN5O4 — CID 12000811

IUPAC(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12
InChIInChI=1S/C25H19ClFN5O4/c26-17-9-13(1-5-18(17)27)12-28-23(33)20-11-21(32-22(30-20)7-8-29-32)24(34)31-19-6-3-14-10-15(25(35)36)2-4-16(14)19/h1-2,4-5,7-11,19H,3,6,12H2,(H,28,33)(H,31,34)(H,35,36)/t19-/m0/s1
InChIKeyLYHSBFZYSXUNDW-IBGZPJMESA-N
MW507.91 g/mol
LogP3.57
Rot. Bonds6

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

(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12000811) has the molecular formula C25H19ClFN5O4 and a molecular weight of 507.91 g/mol. Its IUPAC name is (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-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]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID12000811
Molecular FormulaC25H19ClFN5O4
Molecular Weight507.91 g/mol
Exact Mass507.11
IUPAC Name(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12
InChIInChI=1S/C25H19ClFN5O4/c26-17-9-13(1-5-18(17)27)12-28-23(33)20-11-21(32-22(30-20)7-8-29-32)24(34)31-19-6-3-14-10-15(25(35)36)2-4-16(14)19/h1-2,4-5,7-11,19H,3,6,12H2,(H,28,33)(H,31,34)(H,35,36)/t19-/m0/s1
InChIKeyLYHSBFZYSXUNDW-IBGZPJMESA-N
XLogP3.57
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.91
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

MMP Inhibitor, 6
CID 12000721
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
US11440913, Example 373
CID 155074386
US11440913, Example 362
CID 155090657
US11440913, Example 363
CID 155091336
(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000716
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000808
(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000810
(1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000812
(1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000900
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
(1S)-1-[[2-chloro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001073

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-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]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12000811) is (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-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]amino]-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]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)CC[C@@H]2NC(=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]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is LYHSBFZYSXUNDW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19ClFN5O4/c26-17-9-13(1-5-18(17)27)12-28-23(33)20-11-21(32-22(30-20)7-8-29-32)24(34)31-19-6-3-14-10-15(25(35)36)2-4-16(14)19/h1-2,4-5,7-11,19H,3,6,12H2,(H,28,33)(H,31,34)(H,35,36)/t19-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 507.91 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 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]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12000811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).