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

C27H22F3N5O4 — CID 12001249

IUPAC(1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nc2ccnn12
InChIInChI=1S/C27H22F3N5O4/c1-14-17-7-8-20(19(17)6-5-18(14)26(38)39)34-25(37)22-12-21(33-23-9-10-32-35(22)23)24(36)31-13-15-3-2-4-16(11-15)27(28,29)30/h2-6,9-12,20H,7-8,13H2,1H3,(H,31,36)(H,34,37)(H,38,39)/t20-/m0/s1
InChIKeySRKHQUQQVMVJEH-FQEVSTJZSA-N
MW537.50 g/mol
LogP4.10
Rot. Bonds6

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

(1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12001249) has the molecular formula C27H22F3N5O4 and a molecular weight of 537.50 g/mol. Its IUPAC name is (1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID12001249
Molecular FormulaC27H22F3N5O4
Molecular Weight537.50 g/mol
Exact Mass537.16
IUPAC Name(1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nc2ccnn12
InChIInChI=1S/C27H22F3N5O4/c1-14-17-7-8-20(19(17)6-5-18(14)26(38)39)34-25(37)22-12-21(33-23-9-10-32-35(22)23)24(36)31-13-15-3-2-4-16(11-15)27(28,29)30/h2-6,9-12,20H,7-8,13H2,1H3,(H,31,36)(H,34,37)(H,38,39)/t20-/m0/s1
InChIKeySRKHQUQQVMVJEH-FQEVSTJZSA-N
XLogP4.10
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12001249) is (1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nc2ccnn12.
What is the InChIKey of (1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is SRKHQUQQVMVJEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22F3N5O4/c1-14-17-7-8-20(19(17)6-5-18(14)26(38)39)34-25(37)22-12-21(33-23-9-10-32-35(22)23)24(36)31-13-15-3-2-4-16(11-15)27(28,29)30/h2-6,9-12,20H,7-8,13H2,1H3,(H,31,36)(H,34,37)(H,38,39)/t20-/m0/s1.
What are the key properties of (1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 537.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12001249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).