(3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide

C16H21F2N5O2 — CID 99827106

IUPAC(3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide
SMILESCC(C)c1nnc2ccc(NC(=O)[C@@H]3COCCN3CC(F)F)cn12
InChIInChI=1S/C16H21F2N5O2/c1-10(2)15-21-20-14-4-3-11(7-23(14)15)19-16(24)12-9-25-6-5-22(12)8-13(17)18/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3,(H,19,24)/t12-/m0/s1
InChIKeyGMCIDLDNTITFHS-LBPRGKRZSA-N
MW353.37 g/mol
LogP1.76
Rot. Bonds5

About (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide

(3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide (PubChem CID 99827106) has the molecular formula C16H21F2N5O2 and a molecular weight of 353.37 g/mol. Its IUPAC name is (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide
PubChem CID99827106
Molecular FormulaC16H21F2N5O2
Molecular Weight353.37 g/mol
Exact Mass353.17
IUPAC Name(3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide
SMILESCC(C)c1nnc2ccc(NC(=O)[C@@H]3COCCN3CC(F)F)cn12
InChIInChI=1S/C16H21F2N5O2/c1-10(2)15-21-20-14-4-3-11(7-23(14)15)19-16(24)12-9-25-6-5-22(12)8-13(17)18/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3,(H,19,24)/t12-/m0/s1
InChIKeyGMCIDLDNTITFHS-LBPRGKRZSA-N
XLogP1.76
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide?
The IUPAC name of (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide (CID 99827106) is (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide?
The canonical SMILES for (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide is CC(C)c1nnc2ccc(NC(=O)[C@@H]3COCCN3CC(F)F)cn12.
What is the InChIKey of (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide?
The InChIKey is GMCIDLDNTITFHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F2N5O2/c1-10(2)15-21-20-14-4-3-11(7-23(14)15)19-16(24)12-9-25-6-5-22(12)8-13(17)18/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3,(H,19,24)/t12-/m0/s1.
What are the key properties of (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide?
(3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide has a molecular weight of 353.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,2-difluoroethyl)-N-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)morpholine-3-carboxamide is sourced from PubChem (CID 99827106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).