(1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

C27H21FN6O7 — CID 12001250

IUPAC(1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C27H21FN6O7/c28-16-10-30-34-19(26(38)33-23-15-3-2-13(27(39)40)6-14(15)7-20(23)35)8-18(32-24(16)34)25(37)29-9-12-1-4-21-17(5-12)31-22(36)11-41-21/h1-6,8,10,20,23,35H,7,9,11H2,(H,29,37)(H,31,36)(H,33,38)(H,39,40)/t20-,23+/m0/s1
InChIKeyZENQKSOKYSKBNY-NZQKXSOJSA-N
MW560.50 g/mol
LogP1.22
Rot. Bonds6

About (1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)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-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12001250) has the molecular formula C27H21FN6O7 and a molecular weight of 560.50 g/mol. Its IUPAC name is (1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)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-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID12001250
Molecular FormulaC27H21FN6O7
Molecular Weight560.50 g/mol
Exact Mass560.15
IUPAC Name(1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C27H21FN6O7/c28-16-10-30-34-19(26(38)33-23-15-3-2-13(27(39)40)6-14(15)7-20(23)35)8-18(32-24(16)34)25(37)29-9-12-1-4-21-17(5-12)31-22(36)11-41-21/h1-6,8,10,20,23,35H,7,9,11H2,(H,29,37)(H,31,36)(H,33,38)(H,39,40)/t20-,23+/m0/s1
InChIKeyZENQKSOKYSKBNY-NZQKXSOJSA-N
XLogP1.22
TPSA184.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)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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Launch Full Analysis

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-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000812
(1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000900
(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000985
(1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001251
(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
(1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001336
(1R,2S)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001433
(1S)-1-[[3-fluoro-5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001434
(1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001520
3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 12001711
3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 12001966

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)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-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12001250) is (1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)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-oxo-4H-1,4-benzoxazin-6-yl)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-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is O=C1COc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4ncc(F)c4n3)cc2N1.
What is the InChIKey of (1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ZENQKSOKYSKBNY-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H21FN6O7/c28-16-10-30-34-19(26(38)33-23-15-3-2-13(27(39)40)6-14(15)7-20(23)35)8-18(32-24(16)34)25(37)29-9-12-1-4-21-17(5-12)31-22(36)11-41-21/h1-6,8,10,20,23,35H,7,9,11H2,(H,29,37)(H,31,36)(H,33,38)(H,39,40)/t20-,23+/m0/s1.
What are the key properties of (1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)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-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 560.50 g/mol, XLogP of 1.22, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12001250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).