7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C30H27FN6O5 — CID 59461700

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N(C)C(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C30H27FN6O5/c1-15-18(16(2)38)5-6-20-19(15)7-8-22(20)35-30(41)25-11-23(34-28-21(31)13-33-37(25)28)29(40)32-12-17-4-9-26-24(10-17)36(3)27(39)14-42-26/h4-6,9-11,13,22H,7-8,12,14H2,1-3H3,(H,32,40)(H,35,41)/t22-/m0/s1
InChIKeyPKJUSKLDOZHQSO-QFIPXVFZSA-N
MW570.58 g/mol
LogP3.08
Rot. Bonds6

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461700) has the molecular formula C30H27FN6O5 and a molecular weight of 570.58 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461700
Molecular FormulaC30H27FN6O5
Molecular Weight570.58 g/mol
Exact Mass570.20
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N(C)C(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C30H27FN6O5/c1-15-18(16(2)38)5-6-20-19(15)7-8-22(20)35-30(41)25-11-23(34-28-21(31)13-33-37(25)28)29(40)32-12-17-4-9-26-24(10-17)36(3)27(39)14-42-26/h4-6,9-11,13,22H,7-8,12,14H2,1-3H3,(H,32,40)(H,35,41)/t22-/m0/s1
InChIKeyPKJUSKLDOZHQSO-QFIPXVFZSA-N
XLogP3.08
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461700) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N(C)C(=O)CO3)nc2c(F)cnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is PKJUSKLDOZHQSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H27FN6O5/c1-15-18(16(2)38)5-6-20-19(15)7-8-22(20)35-30(41)25-11-23(34-28-21(31)13-33-37(25)28)29(40)32-12-17-4-9-26-24(10-17)36(3)27(39)14-42-26/h4-6,9-11,13,22H,7-8,12,14H2,1-3H3,(H,32,40)(H,35,41)/t22-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 570.58 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).