(3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one

C21H26F2N6O2 — CID 92599511

IUPAC(3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCc1nc(C)n([C@@H](C)CC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)n1
InChIInChI=1S/C21H26F2N6O2/c1-11(29-14(4)24-13(3)26-29)9-18(30)28-7-5-15(6-8-28)17-10-16(20(22)23)19-12(2)27-31-21(19)25-17/h10-11,15,20H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyUALJEGVFBPNMMO-NSHDSACASA-N
MW432.48 g/mol
LogP4.03
Rot. Bonds5

About (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one

(3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one (PubChem CID 92599511) has the molecular formula C21H26F2N6O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
PubChem CID92599511
Molecular FormulaC21H26F2N6O2
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name(3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCc1nc(C)n([C@@H](C)CC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)n1
InChIInChI=1S/C21H26F2N6O2/c1-11(29-14(4)24-13(3)26-29)9-18(30)28-7-5-15(6-8-28)17-10-16(20(22)23)19-12(2)27-31-21(19)25-17/h10-11,15,20H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyUALJEGVFBPNMMO-NSHDSACASA-N
XLogP4.03
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one (CID 92599511) is (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one is Cc1nc(C)n([C@@H](C)CC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)n1.
What is the InChIKey of (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is UALJEGVFBPNMMO-NSHDSACASA-N. The full InChI is InChI=1S/C21H26F2N6O2/c1-11(29-14(4)24-13(3)26-29)9-18(30)28-7-5-15(6-8-28)17-10-16(20(22)23)19-12(2)27-31-21(19)25-17/h10-11,15,20H,5-9H2,1-4H3/t11-/m0/s1.
What are the key properties of (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one?
(3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 432.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 92599511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).