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

C26H23FN8O5 — CID 59461701

IUPAC3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)NCc1ccncc1
InChIInChI=1S/C26H23FN8O5/c1-14(24(37)29-10-15-4-6-28-7-5-15)32-26(39)20-9-19(34-23-17(27)12-31-35(20)23)25(38)30-11-16-2-3-21-18(8-16)33-22(36)13-40-21/h2-9,12,14H,10-11,13H2,1H3,(H,29,37)(H,30,38)(H,32,39)(H,33,36)/t14-/m0/s1
InChIKeyQCCNZKLKLGLUSU-AWEZNQCLSA-N
MW546.52 g/mol
LogP0.96
Rot. Bonds8

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

3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461701) has the molecular formula C26H23FN8O5 and a molecular weight of 546.52 g/mol. Its IUPAC name is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461701
Molecular FormulaC26H23FN8O5
Molecular Weight546.52 g/mol
Exact Mass546.18
IUPAC Name3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)NCc1ccncc1
InChIInChI=1S/C26H23FN8O5/c1-14(24(37)29-10-15-4-6-28-7-5-15)32-26(39)20-9-19(34-23-17(27)12-31-35(20)23)25(38)30-11-16-2-3-21-18(8-16)33-22(36)13-40-21/h2-9,12,14H,10-11,13H2,1H3,(H,29,37)(H,30,38)(H,32,39)(H,33,36)/t14-/m0/s1
InChIKeyQCCNZKLKLGLUSU-AWEZNQCLSA-N
XLogP0.96
TPSA168.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

(1S)-4-methyl-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000718
N,N,1,3-tetramethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9893282
N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10697270
US9951086, Example 267
CID 118182681
4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775100
4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10624682
7-(2-Fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550453
7-(2-Fluoro-4-methoxyphenyl)-2-[(2-methyl-4-pyridinyl)oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155555318
4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162673540
5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111000
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 73336228
US9765058, Example 2-4-4
CID 86580898

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461701) is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)NCc1ccncc1.
What is the InChIKey of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is QCCNZKLKLGLUSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H23FN8O5/c1-14(24(37)29-10-15-4-6-28-7-5-15)32-26(39)20-9-19(34-23-17(27)12-31-35(20)23)25(38)30-11-16-2-3-21-18(8-16)33-22(36)13-40-21/h2-9,12,14H,10-11,13H2,1H3,(H,29,37)(H,30,38)(H,32,39)(H,33,36)/t14-/m0/s1.
What are the key properties of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 546.52 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).