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

C27H20ClF4N5O4 — CID 59460655

IUPAC(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C27H20ClF4N5O4/c1-12-14-5-7-19(16(14)4-3-15(12)26(40)41)35-24(38)20-9-21(37-23(34-20)10-22(36-37)27(30,31)32)25(39)33-11-13-2-6-18(29)17(28)8-13/h2-4,6,8-10,19H,5,7,11H2,1H3,(H,33,39)(H,35,38)(H,40,41)/t19-/m0/s1
InChIKeySVOSSOCUXBFCTK-IBGZPJMESA-N
MW589.93 g/mol
LogP4.89
Rot. Bonds6

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

(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59460655) has the molecular formula C27H20ClF4N5O4 and a molecular weight of 589.93 g/mol. Its IUPAC name is (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59460655
Molecular FormulaC27H20ClF4N5O4
Molecular Weight589.93 g/mol
Exact Mass589.11
IUPAC Name(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C27H20ClF4N5O4/c1-12-14-5-7-19(16(14)4-3-15(12)26(40)41)35-24(38)20-9-21(37-23(34-20)10-22(36-37)27(30,31)32)25(39)33-11-13-2-6-18(29)17(28)8-13/h2-4,6,8-10,19H,5,7,11H2,1H3,(H,33,39)(H,35,38)(H,40,41)/t19-/m0/s1
InChIKeySVOSSOCUXBFCTK-IBGZPJMESA-N
XLogP4.89
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.93
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59460655) is (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nc(C(F)(F)F)cc2n1.
What is the InChIKey of (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is SVOSSOCUXBFCTK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H20ClF4N5O4/c1-12-14-5-7-19(16(14)4-3-15(12)26(40)41)35-24(38)20-9-21(37-23(34-20)10-22(36-37)27(30,31)32)25(39)33-11-13-2-6-18(29)17(28)8-13/h2-4,6,8-10,19H,5,7,11H2,1H3,(H,33,39)(H,35,38)(H,40,41)/t19-/m0/s1.
What are the key properties of (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 589.93 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59460655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).