6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H20F3N5O3 — CID 118195276

IUPAC6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC[C@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-5-3-16(4-6-18)29-21(32)14-8-19(15-9-26-13-27-10-15)20(28-11-14)30-7-1-2-17(31)12-30/h3-6,8-11,13,17,31H,1-2,7,12H2,(H,29,32)/t17-/m0/s1
InChIKeyIPJKLYGNQAWYCX-KRWDZBQOSA-N
MW459.43 g/mol
LogP3.65
Rot. Bonds5

About 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195276) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195276
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC[C@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-5-3-16(4-6-18)29-21(32)14-8-19(15-9-26-13-27-10-15)20(28-11-14)30-7-1-2-17(31)12-30/h3-6,8-11,13,17,31H,1-2,7,12H2,(H,29,32)/t17-/m0/s1
InChIKeyIPJKLYGNQAWYCX-KRWDZBQOSA-N
XLogP3.65
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195276) is 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC[C@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is IPJKLYGNQAWYCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-5-3-16(4-6-18)29-21(32)14-8-19(15-9-26-13-27-10-15)20(28-11-14)30-7-1-2-17(31)12-30/h3-6,8-11,13,17,31H,1-2,7,12H2,(H,29,32)/t17-/m0/s1.
What are the key properties of 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-hydroxypiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).