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

C26H19F4N5O6 — CID 12001335

IUPAC(1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C26H19F4N5O6/c27-17-11-32-35-19(24(38)34-21-16-5-4-13(25(39)40)7-14(16)8-20(21)36)9-18(33-22(17)35)23(37)31-10-12-2-1-3-15(6-12)41-26(28,29)30/h1-7,9,11,20-21,36H,8,10H2,(H,31,37)(H,34,38)(H,39,40)/t20-,21+/m0/s1
InChIKeyMIUHAKQRFDNGLJ-LEWJYISDSA-N
MW573.46 g/mol
LogP2.78
Rot. Bonds7

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

(1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12001335) has the molecular formula C26H19F4N5O6 and a molecular weight of 573.46 g/mol. Its IUPAC name is (1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID12001335
Molecular FormulaC26H19F4N5O6
Molecular Weight573.46 g/mol
Exact Mass573.13
IUPAC Name(1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C26H19F4N5O6/c27-17-11-32-35-19(24(38)34-21-16-5-4-13(25(39)40)7-14(16)8-20(21)36)9-18(33-22(17)35)23(37)31-10-12-2-1-3-15(6-12)41-26(28,29)30/h1-7,9,11,20-21,36H,8,10H2,(H,31,37)(H,34,38)(H,39,40)/t20-,21+/m0/s1
InChIKeyMIUHAKQRFDNGLJ-LEWJYISDSA-N
XLogP2.78
TPSA155.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.46
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

(1S)-4-methyl-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000718
(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-(3-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735120
US11440913, Example 396
CID 155074162
US11440913, Example 360
CID 155074276
US11440913, Example 429
CID 165437153
N-(2-hydroxyethyl)-3-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]benzamide
CID 71448666
US10457669, Example 719
CID 129077322
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11504293
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11512370
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11519695
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11592104

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12001335) is (1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of (1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is MIUHAKQRFDNGLJ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H19F4N5O6/c27-17-11-32-35-19(24(38)34-21-16-5-4-13(25(39)40)7-14(16)8-20(21)36)9-18(33-22(17)35)23(37)31-10-12-2-1-3-15(6-12)41-26(28,29)30/h1-7,9,11,20-21,36H,8,10H2,(H,31,37)(H,34,38)(H,39,40)/t20-,21+/m0/s1.
What are the key properties of (1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
(1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 573.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12001335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).