6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H19F3N4O4 — CID 118195327

IUPAC6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cccnc2)c1
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)33-16-5-3-15(4-6-16)28-21(32)14-8-17(13-2-1-7-26-9-13)20(27-10-14)29-11-18(30)19(31)12-29/h1-10,18-19,30-31H,11-12H2,(H,28,32)/t18-,19-/m0/s1
InChIKeyWIRNFSZMFMENTG-OALUTQOASA-N
MW460.41 g/mol
LogP2.84
Rot. Bonds5

About 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195327) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195327
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cccnc2)c1
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)33-16-5-3-15(4-6-16)28-21(32)14-8-17(13-2-1-7-26-9-13)20(27-10-14)29-11-18(30)19(31)12-29/h1-10,18-19,30-31H,11-12H2,(H,28,32)/t18-,19-/m0/s1
InChIKeyWIRNFSZMFMENTG-OALUTQOASA-N
XLogP2.84
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195327) is 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cccnc2)c1.
What is the InChIKey of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is WIRNFSZMFMENTG-OALUTQOASA-N. The full InChI is InChI=1S/C22H19F3N4O4/c23-22(24,25)33-16-5-3-15(4-6-16)28-21(32)14-8-17(13-2-1-7-26-9-13)20(27-10-14)29-11-18(30)19(31)12-29/h1-10,18-19,30-31H,11-12H2,(H,28,32)/t18-,19-/m0/s1.
What are the key properties of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).