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

C30H33F5N4O5S — CID 146298219

IUPAC6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
SMILESCCC(F)(F)OC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cn1
InChIInChI=1S/C30H33F5N4O5S/c1-3-29(31,32)44-18-23-13-21(19-5-8-22(9-6-19)30(33,34)35)16-39(23)27-12-7-20(14-37-27)28(41)38-26(17-40)25-11-10-24(15-36-25)45(42,43)4-2/h5-12,14-15,21,23,26,40H,3-4,13,16-18H2,1-2H3,(H,38,41)/t21?,23-,26-/m0/s1
InChIKeyODFIHHRXYWWGRW-ILGAZBQRSA-N
MW656.67 g/mol
LogP5.13
Rot. Bonds12

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

6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (PubChem CID 146298219) has the molecular formula C30H33F5N4O5S and a molecular weight of 656.67 g/mol. Its IUPAC name is 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
PubChem CID146298219
Molecular FormulaC30H33F5N4O5S
Molecular Weight656.67 g/mol
Exact Mass656.21
IUPAC Name6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
SMILESCCC(F)(F)OC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cn1
InChIInChI=1S/C30H33F5N4O5S/c1-3-29(31,32)44-18-23-13-21(19-5-8-22(9-6-19)30(33,34)35)16-39(23)27-12-7-20(14-37-27)28(41)38-26(17-40)25-11-10-24(15-36-25)45(42,43)4-2/h5-12,14-15,21,23,26,40H,3-4,13,16-18H2,1-2H3,(H,38,41)/t21?,23-,26-/m0/s1
InChIKeyODFIHHRXYWWGRW-ILGAZBQRSA-N
XLogP5.13
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (CID 146298219) is 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is CCC(F)(F)OC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cn1.
What is the InChIKey of 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The InChIKey is ODFIHHRXYWWGRW-ILGAZBQRSA-N. The full InChI is InChI=1S/C30H33F5N4O5S/c1-3-29(31,32)44-18-23-13-21(19-5-8-22(9-6-19)30(33,34)35)16-39(23)27-12-7-20(14-37-27)28(41)38-26(17-40)25-11-10-24(15-36-25)45(42,43)4-2/h5-12,14-15,21,23,26,40H,3-4,13,16-18H2,1-2H3,(H,38,41)/t21?,23-,26-/m0/s1.
What are the key properties of 6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
6-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide has a molecular weight of 656.67 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 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)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is sourced from PubChem (CID 146298219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).