(1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C30H27FN6O6 — CID 59461945

IUPAC(1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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(=O)C(C)(C)O3)nc2c(F)cnn12
InChIInChI=1S/C30H27FN6O6/c1-14-16-7-8-20(18(16)6-5-17(14)28(40)41)35-27(39)23-11-22(34-25-19(31)13-33-37(23)25)26(38)32-12-15-4-9-24-21(10-15)36-29(42)30(2,3)43-24/h4-6,9-11,13,20H,7-8,12H2,1-3H3,(H,32,38)(H,35,39)(H,36,42)(H,40,41)/t20-/m0/s1
InChIKeyQAGOYHOANWXHPF-FQEVSTJZSA-N
MW586.58 g/mol
LogP3.33
Rot. Bonds6

About (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461945) has the molecular formula C30H27FN6O6 and a molecular weight of 586.58 g/mol. Its IUPAC name is (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59461945
Molecular FormulaC30H27FN6O6
Molecular Weight586.58 g/mol
Exact Mass586.20
IUPAC Name(1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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(=O)C(C)(C)O3)nc2c(F)cnn12
InChIInChI=1S/C30H27FN6O6/c1-14-16-7-8-20(18(16)6-5-17(14)28(40)41)35-27(39)23-11-22(34-25-19(31)13-33-37(23)25)26(38)32-12-15-4-9-24-21(10-15)36-29(42)30(2,3)43-24/h4-6,9-11,13,20H,7-8,12H2,1-3H3,(H,32,38)(H,35,39)(H,36,42)(H,40,41)/t20-/m0/s1
InChIKeyQAGOYHOANWXHPF-FQEVSTJZSA-N
XLogP3.33
TPSA164.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.58
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461945) is (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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(=O)C(C)(C)O3)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is QAGOYHOANWXHPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H27FN6O6/c1-14-16-7-8-20(18(16)6-5-17(14)28(40)41)35-27(39)23-11-22(34-25-19(31)13-33-37(23)25)26(38)32-12-15-4-9-24-21(10-15)36-29(42)30(2,3)43-24/h4-6,9-11,13,20H,7-8,12H2,1-3H3,(H,32,38)(H,35,39)(H,36,42)(H,40,41)/t20-/m0/s1.
What are the key properties of (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 586.58 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).