6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide

C29H31F5N4O5S — CID 166646518

IUPAC6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCCC(F)(F)OC[C@@H]1CC(Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cn2)cn1
InChIInChI=1S/C29H31F5N4O5S/c1-3-28(30,31)42-18-22-13-24(43-23-9-6-20(7-10-23)29(32,33)34)17-38(22)26-12-5-19(14-36-26)27(39)37-15-21-8-11-25(16-35-21)44(40,41)4-2/h5-12,14,16,22,24H,3-4,13,15,17-18H2,1-2H3,(H,37,39)/t22-,24?/m0/s1
InChIKeyRRKNVVNWLPXUOC-OWJIYDKWSA-N
MW642.65 g/mol
LogP5.26
Rot. Bonds12

About 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide

6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide (PubChem CID 166646518) has the molecular formula C29H31F5N4O5S and a molecular weight of 642.65 g/mol. Its IUPAC name is 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide
PubChem CID166646518
Molecular FormulaC29H31F5N4O5S
Molecular Weight642.65 g/mol
Exact Mass642.19
IUPAC Name6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCCC(F)(F)OC[C@@H]1CC(Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cn2)cn1
InChIInChI=1S/C29H31F5N4O5S/c1-3-28(30,31)42-18-22-13-24(43-23-9-6-20(7-10-23)29(32,33)34)17-38(22)26-12-5-19(14-36-26)27(39)37-15-21-8-11-25(16-35-21)44(40,41)4-2/h5-12,14,16,22,24H,3-4,13,15,17-18H2,1-2H3,(H,37,39)/t22-,24?/m0/s1
InChIKeyRRKNVVNWLPXUOC-OWJIYDKWSA-N
XLogP5.26
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide (CID 166646518) is 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide is CCC(F)(F)OC[C@@H]1CC(Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cn2)cn1.
What is the InChIKey of 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide?
The InChIKey is RRKNVVNWLPXUOC-OWJIYDKWSA-N. The full InChI is InChI=1S/C29H31F5N4O5S/c1-3-28(30,31)42-18-22-13-24(43-23-9-6-20(7-10-23)29(32,33)34)17-38(22)26-12-5-19(14-36-26)27(39)37-15-21-8-11-25(16-35-21)44(40,41)4-2/h5-12,14,16,22,24H,3-4,13,15,17-18H2,1-2H3,(H,37,39)/t22-,24?/m0/s1.
What are the key properties of 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide?
6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide has a molecular weight of 642.65 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 166646518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).