1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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

C21H22ClFN6O3 — CID 176510925

IUPAC1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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](C)[C@@H](OC)c1c(CC(=O)Cc2cc(F)c3nc(C)nn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C21H22ClFN6O3/c1-11(31-3)20(32-4)19-14(9-24-18-8-17(22)27-29(18)19)7-15(30)5-13-6-16(23)21-25-12(2)26-28(21)10-13/h6,8-11,20H,5,7H2,1-4H3/t11-,20+/m0/s1
InChIKeyZRZPLRMQUJDFQT-PRWKNARSSA-N
MW460.90 g/mol
LogP2.95
Rot. Bonds8

About 1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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,2S)-1,2-dimethoxypropyl]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 176510925) has the molecular formula C21H22ClFN6O3 and a molecular weight of 460.90 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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,2S)-1,2-dimethoxypropyl]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 CID176510925
Molecular FormulaC21H22ClFN6O3
Molecular Weight460.90 g/mol
Exact Mass460.14
IUPAC Name1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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](C)[C@@H](OC)c1c(CC(=O)Cc2cc(F)c3nc(C)nn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C21H22ClFN6O3/c1-11(31-3)20(32-4)19-14(9-24-18-8-17(22)27-29(18)19)7-15(30)5-13-6-16(23)21-25-12(2)26-28(21)10-13/h6,8-11,20H,5,7H2,1-4H3/t11-,20+/m0/s1
InChIKeyZRZPLRMQUJDFQT-PRWKNARSSA-N
XLogP2.95
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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,2S)-1,2-dimethoxypropyl]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 176510925) is 1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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,2S)-1,2-dimethoxypropyl]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,2S)-1,2-dimethoxypropyl]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](C)[C@@H](OC)c1c(CC(=O)Cc2cc(F)c3nc(C)nn3c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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 ZRZPLRMQUJDFQT-PRWKNARSSA-N. The full InChI is InChI=1S/C21H22ClFN6O3/c1-11(31-3)20(32-4)19-14(9-24-18-8-17(22)27-29(18)19)7-15(30)5-13-6-16(23)21-25-12(2)26-28(21)10-13/h6,8-11,20H,5,7H2,1-4H3/t11-,20+/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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,2S)-1,2-dimethoxypropyl]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 460.90 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S,2S)-1,2-dimethoxypropyl]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 176510925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).