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

C28H29F5N4O6S — CID 156805115

IUPAC6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2)nc1
InChIInChI=1S/C28H29F5N4O6S/c1-2-44(40,41)22-8-9-23(34-13-22)24(15-38)36-26(39)17-3-10-25(35-12-17)37-14-21(11-19(37)16-42-27(29)30)43-20-6-4-18(5-7-20)28(31,32)33/h3-10,12-13,19,21,24,27,38H,2,11,14-16H2,1H3,(H,36,39)/t19-,21-,24-/m0/s1
InChIKeyGSVCWEMSBGJRQC-PTLVVNQVSA-N
MW644.62 g/mol
LogP4.02
Rot. Bonds12

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

6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (PubChem CID 156805115) has the molecular formula C28H29F5N4O6S and a molecular weight of 644.62 g/mol. Its IUPAC name is 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
PubChem CID156805115
Molecular FormulaC28H29F5N4O6S
Molecular Weight644.62 g/mol
Exact Mass644.17
IUPAC Name6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2)nc1
InChIInChI=1S/C28H29F5N4O6S/c1-2-44(40,41)22-8-9-23(34-13-22)24(15-38)36-26(39)17-3-10-25(35-12-17)37-14-21(11-19(37)16-42-27(29)30)43-20-6-4-18(5-7-20)28(31,32)33/h3-10,12-13,19,21,24,27,38H,2,11,14-16H2,1H3,(H,36,39)/t19-,21-,24-/m0/s1
InChIKeyGSVCWEMSBGJRQC-PTLVVNQVSA-N
XLogP4.02
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (CID 156805115) is 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2)nc1.
What is the InChIKey of 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The InChIKey is GSVCWEMSBGJRQC-PTLVVNQVSA-N. The full InChI is InChI=1S/C28H29F5N4O6S/c1-2-44(40,41)22-8-9-23(34-13-22)24(15-38)36-26(39)17-3-10-25(35-12-17)37-14-21(11-19(37)16-42-27(29)30)43-20-6-4-18(5-7-20)28(31,32)33/h3-10,12-13,19,21,24,27,38H,2,11,14-16H2,1H3,(H,36,39)/t19-,21-,24-/m0/s1.
What are the key properties of 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide has a molecular weight of 644.62 g/mol, XLogP of 4.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is sourced from PubChem (CID 156805115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).