(1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C26H22F4N6O4 — CID 162584045

IUPAC(1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2=CC(C(F)(F)F)=NCC2)nc2c(F)cnn12
InChIInChI=1S/C26H22F4N6O4/c1-12-14-4-5-18(16(14)3-2-15(12)25(39)40)35-24(38)20-9-19(34-22-17(27)11-33-36(20)22)23(37)32-10-13-6-7-31-21(8-13)26(28,29)30/h2-3,8-9,11,18H,4-7,10H2,1H3,(H,32,37)(H,35,38)(H,39,40)/t18-/m0/s1
InChIKeyJONUGSLSAKNDHW-SFHVURJKSA-N
MW558.49 g/mol
LogP3.36
Rot. Bonds6

About (1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 162584045) has the molecular formula C26H22F4N6O4 and a molecular weight of 558.49 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]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-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID162584045
Molecular FormulaC26H22F4N6O4
Molecular Weight558.49 g/mol
Exact Mass558.16
IUPAC Name(1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2=CC(C(F)(F)F)=NCC2)nc2c(F)cnn12
InChIInChI=1S/C26H22F4N6O4/c1-12-14-4-5-18(16(14)3-2-15(12)25(39)40)35-24(38)20-9-19(34-22-17(27)11-33-36(20)22)23(37)32-10-13-6-7-31-21(8-13)26(28,29)30/h2-3,8-9,11,18H,4-7,10H2,1H3,(H,32,37)(H,35,38)(H,39,40)/t18-/m0/s1
InChIKeyJONUGSLSAKNDHW-SFHVURJKSA-N
XLogP3.36
TPSA138.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]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-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 162584045) is (1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]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-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]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-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-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)NCC2=CC(C(F)(F)F)=NCC2)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is JONUGSLSAKNDHW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22F4N6O4/c1-12-14-4-5-18(16(14)3-2-15(12)25(39)40)35-24(38)20-9-19(34-22-17(27)11-33-36(20)22)23(37)32-10-13-6-7-31-21(8-13)26(28,29)30/h2-3,8-9,11,18H,4-7,10H2,1H3,(H,32,37)(H,35,38)(H,39,40)/t18-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 558.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 162584045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).