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

C30H24FN7O5 — CID 25115488

IUPAC(1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)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)-n2ccnc2CO3)nc2c(F)cnn12
InChIInChI=1S/C30H24FN7O5/c1-15-17-5-6-21(19(17)4-3-18(15)30(41)42)36-29(40)24-11-22(35-27-20(31)13-34-38(24)27)28(39)33-12-16-2-7-25-23(10-16)37-9-8-32-26(37)14-43-25/h2-4,7-11,13,21H,5-6,12,14H2,1H3,(H,33,39)(H,36,40)(H,41,42)/t21-/m0/s1
InChIKeyZFZWGKIOOZREJO-NRFANRHFSA-N
MW581.56 g/mol
LogP3.30
Rot. Bonds6

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

(1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25115488) has the molecular formula C30H24FN7O5 and a molecular weight of 581.56 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)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-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25115488
Molecular FormulaC30H24FN7O5
Molecular Weight581.56 g/mol
Exact Mass581.18
IUPAC Name(1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)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)-n2ccnc2CO3)nc2c(F)cnn12
InChIInChI=1S/C30H24FN7O5/c1-15-17-5-6-21(19(17)4-3-18(15)30(41)42)36-29(40)24-11-22(35-27-20(31)13-34-38(24)27)28(39)33-12-16-2-7-25-23(10-16)37-9-8-32-26(37)14-43-25/h2-4,7-11,13,21H,5-6,12,14H2,1H3,(H,33,39)(H,36,40)(H,41,42)/t21-/m0/s1
InChIKeyZFZWGKIOOZREJO-NRFANRHFSA-N
XLogP3.30
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)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-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)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-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25115488) is (1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)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-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)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-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)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)-n2ccnc2CO3)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ZFZWGKIOOZREJO-NRFANRHFSA-N. The full InChI is InChI=1S/C30H24FN7O5/c1-15-17-5-6-21(19(17)4-3-18(15)30(41)42)36-29(40)24-11-22(35-27-20(31)13-34-38(24)27)28(39)33-12-16-2-7-25-23(10-16)37-9-8-32-26(37)14-43-25/h2-4,7-11,13,21H,5-6,12,14H2,1H3,(H,33,39)(H,36,40)(H,41,42)/t21-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 581.56 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25115488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).