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

C20H20ClFN6O3 — CID 176510921

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
SMILESCOCc1nc2c(F)cc(CC(=O)Cc3cnc4cc(Cl)nn4c3[C@H](C)OC)cn2n1
InChIInChI=1S/C20H20ClFN6O3/c1-11(31-3)19-13(8-23-18-7-16(21)25-28(18)19)6-14(29)4-12-5-15(22)20-24-17(10-30-2)26-27(20)9-12/h5,7-9,11H,4,6,10H2,1-3H3/t11-/m0/s1
InChIKeyVRXCSXOOQQRJRO-NSHDSACASA-N
MW446.87 g/mol
LogP2.77
Rot. Bonds8

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

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (PubChem CID 176510921) has the molecular formula C20H20ClFN6O3 and a molecular weight of 446.87 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
PubChem CID176510921
Molecular FormulaC20H20ClFN6O3
Molecular Weight446.87 g/mol
Exact Mass446.13
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
SMILESCOCc1nc2c(F)cc(CC(=O)Cc3cnc4cc(Cl)nn4c3[C@H](C)OC)cn2n1
InChIInChI=1S/C20H20ClFN6O3/c1-11(31-3)19-13(8-23-18-7-16(21)25-28(18)19)6-14(29)4-12-5-15(22)20-24-17(10-30-2)26-27(20)9-12/h5,7-9,11H,4,6,10H2,1-3H3/t11-/m0/s1
InChIKeyVRXCSXOOQQRJRO-NSHDSACASA-N
XLogP2.77
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[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)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (CID 176510921) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[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-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one is COCc1nc2c(F)cc(CC(=O)Cc3cnc4cc(Cl)nn4c3[C@H](C)OC)cn2n1.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
The InChIKey is VRXCSXOOQQRJRO-NSHDSACASA-N. The full InChI is InChI=1S/C20H20ClFN6O3/c1-11(31-3)19-13(8-23-18-7-16(21)25-28(18)19)6-14(29)4-12-5-15(22)20-24-17(10-30-2)26-27(20)9-12/h5,7-9,11H,4,6,10H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one has a molecular weight of 446.87 g/mol, XLogP of 2.77, 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)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 176510921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).