4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide

C20H19ClF2N6O4 — CID 172561614

IUPAC4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide
SMILESC=CCONC(=O)c1cc(F)c(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cc1F
InChIInChI=1S/C20H19ClF2N6O4/c1-4-5-33-28-19(30)11-6-13(23)14(7-12(11)22)25-20(31)26-15-9-24-17-8-16(21)27-29(17)18(15)10(2)32-3/h4,6-10H,1,5H2,2-3H3,(H,28,30)(H2,25,26,31)/t10-/m0/s1
InChIKeyAOIKUNUTWOQHIL-JTQLQIEISA-N
MW480.86 g/mol
LogP3.86
Rot. Bonds8

About 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide

4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide (PubChem CID 172561614) has the molecular formula C20H19ClF2N6O4 and a molecular weight of 480.86 g/mol. Its IUPAC name is 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide.

Molecular Properties

Compound Name4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide
PubChem CID172561614
Molecular FormulaC20H19ClF2N6O4
Molecular Weight480.86 g/mol
Exact Mass480.11
IUPAC Name4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide
SMILESC=CCONC(=O)c1cc(F)c(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cc1F
InChIInChI=1S/C20H19ClF2N6O4/c1-4-5-33-28-19(30)11-6-13(23)14(7-12(11)22)25-20(31)26-15-9-24-17-8-16(21)27-29(17)18(15)10(2)32-3/h4,6-10H,1,5H2,2-3H3,(H,28,30)(H2,25,26,31)/t10-/m0/s1
InChIKeyAOIKUNUTWOQHIL-JTQLQIEISA-N
XLogP3.86
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.86
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[2-(methylamino)ethoxy]pyridine-2-carboxamide
CID 172561640
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 169103206
1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 129072366
1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea
CID 137357773
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea
CID 118540207
3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide
CID 172561557
3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide
CID 172561681
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
CID 129117204
1-(8-bromo-2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 168993749
tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate
CID 139433341
1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea
CID 118540266
3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide
CID 129117266

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide?
The IUPAC name of 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide (CID 172561614) is 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide.
What is the SMILES notation for 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide?
The canonical SMILES for 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide is C=CCONC(=O)c1cc(F)c(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cc1F.
What is the InChIKey of 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide?
The InChIKey is AOIKUNUTWOQHIL-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19ClF2N6O4/c1-4-5-33-28-19(30)11-6-13(23)14(7-12(11)22)25-20(31)26-15-9-24-17-8-16(21)27-29(17)18(15)10(2)32-3/h4,6-10H,1,5H2,2-3H3,(H,28,30)(H2,25,26,31)/t10-/m0/s1.
What are the key properties of 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide?
4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide has a molecular weight of 480.86 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide is sourced from PubChem (CID 172561614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).