(1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C29H22FN7O7 — CID 59254413

IUPAC(1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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)NCc2ccc3c(c2)-n2c(noc2=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C29H22FN7O7/c1-13-15-5-6-19(17(15)4-3-16(13)28(40)41)34-27(39)22-9-20(33-25-18(30)11-32-37(22)25)26(38)31-10-14-2-7-23-21(8-14)36-24(12-43-23)35-44-29(36)42/h2-4,7-9,11,19H,5-6,10,12H2,1H3,(H,31,38)(H,34,39)(H,40,41)/t19-/m0/s1
InChIKeyQAHCYWUQPCDVHE-IBGZPJMESA-N
MW599.54 g/mol
LogP2.25
Rot. Bonds6

About (1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59254413) has the molecular formula C29H22FN7O7 and a molecular weight of 599.54 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59254413
Molecular FormulaC29H22FN7O7
Molecular Weight599.54 g/mol
Exact Mass599.16
IUPAC Name(1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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)NCc2ccc3c(c2)-n2c(noc2=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C29H22FN7O7/c1-13-15-5-6-19(17(15)4-3-16(13)28(40)41)34-27(39)22-9-20(33-25-18(30)11-32-37(22)25)26(38)31-10-14-2-7-23-21(8-14)36-24(12-43-23)35-44-29(36)42/h2-4,7-9,11,19H,5-6,10,12H2,1H3,(H,31,38)(H,34,39)(H,40,41)/t19-/m0/s1
InChIKeyQAHCYWUQPCDVHE-IBGZPJMESA-N
XLogP2.25
TPSA182.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.54
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-yl)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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59254413) is (1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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)NCc2ccc3c(c2)-n2c(noc2=O)CO3)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is QAHCYWUQPCDVHE-IBGZPJMESA-N. The full InChI is InChI=1S/C29H22FN7O7/c1-13-15-5-6-19(17(15)4-3-16(13)28(40)41)34-27(39)22-9-20(33-25-18(30)11-32-37(22)25)26(38)31-10-14-2-7-23-21(8-14)36-24(12-43-23)35-44-29(36)42/h2-4,7-9,11,19H,5-6,10,12H2,1H3,(H,31,38)(H,34,39)(H,40,41)/t19-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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 599.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-[(1-oxo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-8-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 59254413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).