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

C25H19F4N7O4 — CID 59461508

IUPAC(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-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)NCc2ccnc(C(F)(F)F)n2)nc2c(F)cnn12
InChIInChI=1S/C25H19F4N7O4/c1-11-13-4-5-17(15(13)3-2-14(11)23(39)40)35-22(38)19-8-18(34-20-16(26)10-32-36(19)20)21(37)31-9-12-6-7-30-24(33-12)25(27,28)29/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,31,37)(H,35,38)(H,39,40)/t17-/m0/s1
InChIKeyNTOKSXGCRPKNKG-KRWDZBQOSA-N
MW557.46 g/mol
LogP3.03
Rot. Bonds6

About (1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-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-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461508) has the molecular formula C25H19F4N7O4 and a molecular weight of 557.46 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-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-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59461508
Molecular FormulaC25H19F4N7O4
Molecular Weight557.46 g/mol
Exact Mass557.14
IUPAC Name(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-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)NCc2ccnc(C(F)(F)F)n2)nc2c(F)cnn12
InChIInChI=1S/C25H19F4N7O4/c1-11-13-4-5-17(15(13)3-2-14(11)23(39)40)35-22(38)19-8-18(34-20-16(26)10-32-36(19)20)21(37)31-9-12-6-7-30-24(33-12)25(27,28)29/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,31,37)(H,35,38)(H,39,40)/t17-/m0/s1
InChIKeyNTOKSXGCRPKNKG-KRWDZBQOSA-N
XLogP3.03
TPSA151.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-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-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461508) is (1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-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-[[2-(trifluoromethyl)pyrimidin-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-[[2-(trifluoromethyl)pyrimidin-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)NCc2ccnc(C(F)(F)F)n2)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is NTOKSXGCRPKNKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H19F4N7O4/c1-11-13-4-5-17(15(13)3-2-14(11)23(39)40)35-22(38)19-8-18(34-20-16(26)10-32-36(19)20)21(37)31-9-12-6-7-30-24(33-12)25(27,28)29/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,31,37)(H,35,38)(H,39,40)/t17-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-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-[[2-(trifluoromethyl)pyrimidin-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 557.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyrimidin-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 59461508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).