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

C25H25FN8O6 — CID 59460586

IUPAC7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)N1CC(NC(=O)[C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)C1
InChIInChI=1S/C25H25FN8O6/c1-12(23(37)30-15-9-33(10-15)13(2)35)29-25(39)19-6-18(32-22-16(26)8-28-34(19)22)24(38)27-7-14-3-4-20-17(5-14)31-21(36)11-40-20/h3-6,8,12,15H,7,9-11H2,1-2H3,(H,27,38)(H,29,39)(H,30,37)(H,31,36)/t12-/m0/s1
InChIKeyYXGWXBOUTMNLGQ-LBPRGKRZSA-N
MW552.52 g/mol
LogP-0.41
Rot. Bonds7

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

7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460586) has the molecular formula C25H25FN8O6 and a molecular weight of 552.52 g/mol. Its IUPAC name is 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460586
Molecular FormulaC25H25FN8O6
Molecular Weight552.52 g/mol
Exact Mass552.19
IUPAC Name7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)N1CC(NC(=O)[C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)C1
InChIInChI=1S/C25H25FN8O6/c1-12(23(37)30-15-9-33(10-15)13(2)35)29-25(39)19-6-18(32-22-16(26)8-28-34(19)22)24(38)27-7-14-3-4-20-17(5-14)31-21(36)11-40-20/h3-6,8,12,15H,7,9-11H2,1-2H3,(H,27,38)(H,29,39)(H,30,37)(H,31,36)/t12-/m0/s1
InChIKeyYXGWXBOUTMNLGQ-LBPRGKRZSA-N
XLogP-0.41
TPSA176.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]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
7-(Difluoromethyl)-3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 2169042
5-(4-methoxyphenyl)-N-[2-(4-morpholinyl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100807
5-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1924681
5-(3,4-dihydro-2H-chromen-8-ylamino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 148847934
7-fluoro-3-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-1,4-benzoxazine-6-carboxamide
CID 156093932
7-fluoro-N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 156093934
N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 156093950
7-fluoro-2,2,4-trimethyl-3-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,4-benzoxazine-6-carboxamide
CID 156093963
N-[6-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 156093972
7-fluoro-2,2-dimethyl-3-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-1,4-benzoxazine-6-carboxamide
CID 156108390
7-fluoro-3-oxo-4-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,4-benzoxazine-6-carboxamide
CID 156108391

Frequently Asked Questions

What is the IUPAC name of 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460586) is 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)N1CC(NC(=O)[C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)C1.
What is the InChIKey of 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is YXGWXBOUTMNLGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H25FN8O6/c1-12(23(37)30-15-9-33(10-15)13(2)35)29-25(39)19-6-18(32-22-16(26)8-28-34(19)22)24(38)27-7-14-3-4-20-17(5-14)31-21(36)11-40-20/h3-6,8,12,15H,7,9-11H2,1-2H3,(H,27,38)(H,29,39)(H,30,37)(H,31,36)/t12-/m0/s1.
What are the key properties of 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 552.52 g/mol, XLogP of -0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).