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

C27H21F4N5O4 — CID 12001522

IUPAC(1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]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)NCc2ccc(C(F)(F)F)cc2)nc2c(F)cnn12
InChIInChI=1S/C27H21F4N5O4/c1-13-16-8-9-20(18(16)7-6-17(13)26(39)40)35-25(38)22-10-21(34-23-19(28)12-33-36(22)23)24(37)32-11-14-2-4-15(5-3-14)27(29,30)31/h2-7,10,12,20H,8-9,11H2,1H3,(H,32,37)(H,35,38)(H,39,40)/t20-/m0/s1
InChIKeyMTHZKRYWUFKQHI-FQEVSTJZSA-N
MW555.49 g/mol
LogP4.24
Rot. Bonds6

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

(1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12001522) has the molecular formula C27H21F4N5O4 and a molecular weight of 555.49 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID12001522
Molecular FormulaC27H21F4N5O4
Molecular Weight555.49 g/mol
Exact Mass555.15
IUPAC Name(1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]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)NCc2ccc(C(F)(F)F)cc2)nc2c(F)cnn12
InChIInChI=1S/C27H21F4N5O4/c1-13-16-8-9-20(18(16)7-6-17(13)26(39)40)35-25(38)22-10-21(34-23-19(28)12-33-36(22)23)24(37)32-11-14-2-4-15(5-3-14)27(29,30)31/h2-7,10,12,20H,8-9,11H2,1H3,(H,32,37)(H,35,38)(H,39,40)/t20-/m0/s1
InChIKeyMTHZKRYWUFKQHI-FQEVSTJZSA-N
XLogP4.24
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.49
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
(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
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559582
2-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559648
WO2022086828, Example 2
CID 163265561
WO2022086828, Example 227
CID 163265674
WO2022086828, Example 3
CID 166596102
4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162646700
4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid
CID 162659758
2-Cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid
CID 164628935
WO2022086828, Example 196
CID 166595659

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12001522) is (1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]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)NCc2ccc(C(F)(F)F)cc2)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is MTHZKRYWUFKQHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H21F4N5O4/c1-13-16-8-9-20(18(16)7-6-17(13)26(39)40)35-25(38)22-10-21(34-23-19(28)12-33-36(22)23)24(37)32-11-14-2-4-15(5-3-14)27(29,30)31/h2-7,10,12,20H,8-9,11H2,1H3,(H,32,37)(H,35,38)(H,39,40)/t20-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 555.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12001522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).