1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one

C21H22ClFN6O2 — CID 176510936

IUPAC1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
SMILESCO[C@H](c1c(CC(=O)Cc2cc(F)c3nc(C)nn3c2)cnc2cc(Cl)nn12)C(C)C
InChIInChI=1S/C21H22ClFN6O2/c1-11(2)20(31-4)19-14(9-24-18-8-17(22)27-29(18)19)7-15(30)5-13-6-16(23)21-25-12(3)26-28(21)10-13/h6,8-11,20H,5,7H2,1-4H3/t20-/m0/s1
InChIKeyJPCJTKKZADWEGB-FQEVSTJZSA-N
MW444.90 g/mol
LogP3.57
Rot. Bonds7

About 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one

1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one (PubChem CID 176510936) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
PubChem CID176510936
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
SMILESCO[C@H](c1c(CC(=O)Cc2cc(F)c3nc(C)nn3c2)cnc2cc(Cl)nn12)C(C)C
InChIInChI=1S/C21H22ClFN6O2/c1-11(2)20(31-4)19-14(9-24-18-8-17(22)27-29(18)19)7-15(30)5-13-6-16(23)21-25-12(3)26-28(21)10-13/h6,8-11,20H,5,7H2,1-4H3/t20-/m0/s1
InChIKeyJPCJTKKZADWEGB-FQEVSTJZSA-N
XLogP3.57
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one (CID 176510936) is 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one is CO[C@H](c1c(CC(=O)Cc2cc(F)c3nc(C)nn3c2)cnc2cc(Cl)nn12)C(C)C.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one?
The InChIKey is JPCJTKKZADWEGB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-11(2)20(31-4)19-14(9-24-18-8-17(22)27-29(18)19)7-15(30)5-13-6-16(23)21-25-12(3)26-28(21)10-13/h6,8-11,20H,5,7H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one?
1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one has a molecular weight of 444.90 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one is sourced from PubChem (CID 176510936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).