5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

C23H19F5N4O3 — CID 118195144

IUPAC5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C23H19F5N4O3/c24-16-5-14(8-29-10-16)18-6-15(9-30-21(18)32-4-3-13(11-32)12-33)22(34)31-17-1-2-20(19(25)7-17)35-23(26,27)28/h1-2,5-10,13,33H,3-4,11-12H2,(H,31,34)/t13-/m0/s1
InChIKeyMQLKYTPZVBWLJA-ZDUSSCGKSA-N
MW494.42 g/mol
LogP4.39
Rot. Bonds6

About 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118195144) has the molecular formula C23H19F5N4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118195144
Molecular FormulaC23H19F5N4O3
Molecular Weight494.42 g/mol
Exact Mass494.14
IUPAC Name5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C23H19F5N4O3/c24-16-5-14(8-29-10-16)18-6-15(9-30-21(18)32-4-3-13(11-32)12-33)22(34)31-17-1-2-20(19(25)7-17)35-23(26,27)28/h1-2,5-10,13,33H,3-4,11-12H2,(H,31,34)/t13-/m0/s1
InChIKeyMQLKYTPZVBWLJA-ZDUSSCGKSA-N
XLogP4.39
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118195144) is 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is MQLKYTPZVBWLJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19F5N4O3/c24-16-5-14(8-29-10-16)18-6-15(9-30-21(18)32-4-3-13(11-32)12-33)22(34)31-17-1-2-20(19(25)7-17)35-23(26,27)28/h1-2,5-10,13,33H,3-4,11-12H2,(H,31,34)/t13-/m0/s1.
What are the key properties of 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?
5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 494.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118195144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).