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

C30H33F5N4O6S — CID 156805128

IUPAC6-[(2S,4S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
SMILESCCC(F)(F)OC[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cn1
InChIInChI=1S/C30H33F5N4O6S/c1-3-29(31,32)44-18-21-13-23(45-22-8-6-20(7-9-22)30(33,34)35)16-39(21)27-12-5-19(14-37-27)28(41)38-26(17-40)25-11-10-24(15-36-25)46(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
InChIKeyDHDIQCAIHXAIEQ-KJOQGJGQSA-N
MW672.67 g/mol
LogP4.80
Rot. Bonds13

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

6-[(2S,4S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (PubChem CID 156805128) has the molecular formula C30H33F5N4O6S and a molecular weight of 672.67 g/mol. Its IUPAC name is 6-[(2S,4S)-2-(1,1-difluoropropoxymethyl)-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-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
PubChem CID156805128
Molecular FormulaC30H33F5N4O6S
Molecular Weight672.67 g/mol
Exact Mass672.20
IUPAC Name6-[(2S,4S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
SMILESCCC(F)(F)OC[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cn1
InChIInChI=1S/C30H33F5N4O6S/c1-3-29(31,32)44-18-21-13-23(45-22-8-6-20(7-9-22)30(33,34)35)16-39(21)27-12-5-19(14-37-27)28(41)38-26(17-40)25-11-10-24(15-36-25)46(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
InChIKeyDHDIQCAIHXAIEQ-KJOQGJGQSA-N
XLogP4.80
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.67
LogP ≤ 54.80
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-(1,1-difluoropropoxymethyl)-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-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (CID 156805128) is 6-[(2S,4S)-2-(1,1-difluoropropoxymethyl)-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-(1,1-difluoropropoxymethyl)-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-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is CCC(F)(F)OC[C@@H]1C[C@H](Oc2ccc(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,4S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The InChIKey is DHDIQCAIHXAIEQ-KJOQGJGQSA-N. The full InChI is InChI=1S/C30H33F5N4O6S/c1-3-29(31,32)44-18-21-13-23(45-22-8-6-20(7-9-22)30(33,34)35)16-39(21)27-12-5-19(14-37-27)28(41)38-26(17-40)25-11-10-24(15-36-25)46(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,4S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
6-[(2S,4S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide has a molecular weight of 672.67 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is sourced from PubChem (CID 156805128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).