(1R,2S)-1-[[3-fluoro-5-[(2-methyl-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

C28H23FN6O7 — CID 24872926

IUPAC(1R,2S)-1-[[3-fluoro-5-[(2-methyl-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
SMILESCC1Oc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4ncc(F)c4n3)cc2NC1=O
InChIInChI=1S/C28H23FN6O7/c1-12-25(37)33-18-6-13(2-5-22(18)42-12)10-30-26(38)19-9-20(35-24(32-19)17(29)11-31-35)27(39)34-23-16-4-3-14(28(40)41)7-15(16)8-21(23)36/h2-7,9,11-12,21,23,36H,8,10H2,1H3,(H,30,38)(H,33,37)(H,34,39)(H,40,41)/t12?,21-,23+/m0/s1
InChIKeySPZWYSIKZKOJCB-NSSBKJBPSA-N
MW574.53 g/mol
LogP1.60
Rot. Bonds6

About (1R,2S)-1-[[3-fluoro-5-[(2-methyl-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-[(2-methyl-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 24872926) has the molecular formula C28H23FN6O7 and a molecular weight of 574.53 g/mol. Its IUPAC name is (1R,2S)-1-[[3-fluoro-5-[(2-methyl-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-[(2-methyl-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 CID24872926
Molecular FormulaC28H23FN6O7
Molecular Weight574.53 g/mol
Exact Mass574.16
IUPAC Name(1R,2S)-1-[[3-fluoro-5-[(2-methyl-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
SMILESCC1Oc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4ncc(F)c4n3)cc2NC1=O
InChIInChI=1S/C28H23FN6O7/c1-12-25(37)33-18-6-13(2-5-22(18)42-12)10-30-26(38)19-9-20(35-24(32-19)17(29)11-31-35)27(39)34-23-16-4-3-14(28(40)41)7-15(16)8-21(23)36/h2-7,9,11-12,21,23,36H,8,10H2,1H3,(H,30,38)(H,33,37)(H,34,39)(H,40,41)/t12?,21-,23+/m0/s1
InChIKeySPZWYSIKZKOJCB-NSSBKJBPSA-N
XLogP1.60
TPSA184.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S)-1-[[3-fluoro-5-[(2-methyl-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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[3-fluoro-5-[(2-methyl-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-[(2-methyl-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 24872926) is (1R,2S)-1-[[3-fluoro-5-[(2-methyl-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-[(2-methyl-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-[(2-methyl-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 CC1Oc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4ncc(F)c4n3)cc2NC1=O.
What is the InChIKey of (1R,2S)-1-[[3-fluoro-5-[(2-methyl-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 SPZWYSIKZKOJCB-NSSBKJBPSA-N. The full InChI is InChI=1S/C28H23FN6O7/c1-12-25(37)33-18-6-13(2-5-22(18)42-12)10-30-26(38)19-9-20(35-24(32-19)17(29)11-31-35)27(39)34-23-16-4-3-14(28(40)41)7-15(16)8-21(23)36/h2-7,9,11-12,21,23,36H,8,10H2,1H3,(H,30,38)(H,33,37)(H,34,39)(H,40,41)/t12?,21-,23+/m0/s1.
What are the key properties of (1R,2S)-1-[[3-fluoro-5-[(2-methyl-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-[(2-methyl-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 574.53 g/mol, XLogP of 1.60, 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-[(2-methyl-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 24872926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).