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

C21H18F3N5O4 — CID 154012609

IUPAC6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(O)[C@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H18F3N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18?/m1/s1
InChIKeyUIJNSOCKKUHXHZ-QNSVNVJESA-N
MW461.40 g/mol
LogP2.23
Rot. Bonds5

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

6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 154012609) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID154012609
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(O)[C@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H18F3N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18?/m1/s1
InChIKeyUIJNSOCKKUHXHZ-QNSVNVJESA-N
XLogP2.23
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919180
6-(3-ethylpyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919209
5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919223
6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 134288252
6-[(3S)-3-cyanopiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198919
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
CID 118198901
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 177135457
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118195232
6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195308
6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118198920
6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195179
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 118919228

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 154012609) is 6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(O)[C@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of 6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is UIJNSOCKKUHXHZ-QNSVNVJESA-N. The full InChI is InChI=1S/C21H18F3N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18?/m1/s1.
What are the key properties of 6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 154012609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).