(1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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

C28H23FN6O5S — CID 59254384

IUPAC(1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=S)CO3)nc2c(F)cnn12
InChIInChI=1S/C28H23FN6O5S/c1-13-15-5-6-19(17(15)4-3-16(13)28(38)39)34-27(37)22-9-21(33-25-18(29)11-31-35(22)25)26(36)30-10-14-2-7-23-20(8-14)32-24(41)12-40-23/h2-4,7-9,11,19H,5-6,10,12H2,1H3,(H,30,36)(H,32,41)(H,34,37)(H,38,39)/t19-/m0/s1
InChIKeyNXLZPLMVZQDBAO-IBGZPJMESA-N
MW574.59 g/mol
LogP3.35
Rot. Bonds6

About (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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

(1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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 (PubChem CID 59254384) has the molecular formula C28H23FN6O5S and a molecular weight of 574.59 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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.

Molecular Properties

Compound Name(1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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
PubChem CID59254384
Molecular FormulaC28H23FN6O5S
Molecular Weight574.59 g/mol
Exact Mass574.14
IUPAC Name(1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=S)CO3)nc2c(F)cnn12
InChIInChI=1S/C28H23FN6O5S/c1-13-15-5-6-19(17(15)4-3-16(13)28(38)39)34-27(37)22-9-21(33-25-18(29)11-31-35(22)25)26(36)30-10-14-2-7-23-20(8-14)32-24(41)12-40-23/h2-4,7-9,11,19H,5-6,10,12H2,1H3,(H,30,36)(H,32,41)(H,34,37)(H,38,39)/t19-/m0/s1
InChIKeyNXLZPLMVZQDBAO-IBGZPJMESA-N
XLogP3.35
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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?
The IUPAC name of (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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 59254384) is (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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.
What is the SMILES notation for (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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?
The canonical SMILES for (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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 is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=S)CO3)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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?
The InChIKey is NXLZPLMVZQDBAO-IBGZPJMESA-N. The full InChI is InChI=1S/C28H23FN6O5S/c1-13-15-5-6-19(17(15)4-3-16(13)28(38)39)34-27(37)22-9-21(33-25-18(29)11-31-35(22)25)26(36)30-10-14-2-7-23-20(8-14)32-24(41)12-40-23/h2-4,7-9,11,19H,5-6,10,12H2,1H3,(H,30,36)(H,32,41)(H,34,37)(H,38,39)/t19-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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?
(1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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 has a molecular weight of 574.59 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-[(3-sulfanylidene-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 is sourced from PubChem (CID 59254384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).