2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone

C25H30ClF3N4O2 — CID 58284612

IUPAC2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
SMILESO=C(Cc1cc(-c2cccc(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C25H30ClF3N4O2/c26-21-14-30-19(12-23(34)18-3-2-8-33(15-18)16-25(27,28)29)11-20(21)22-4-1-5-24(32-22)31-13-17-6-9-35-10-7-17/h1,4-5,11,14,17-18H,2-3,6-10,12-13,15-16H2,(H,31,32)/t18-/m1/s1
InChIKeyYOWIGTJZILLELR-GOSISDBHSA-N
MW510.99 g/mol
LogP5.02
Rot. Bonds8

About 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone

2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone (PubChem CID 58284612) has the molecular formula C25H30ClF3N4O2 and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
PubChem CID58284612
Molecular FormulaC25H30ClF3N4O2
Molecular Weight510.99 g/mol
Exact Mass510.20
IUPAC Name2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
SMILESO=C(Cc1cc(-c2cccc(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C25H30ClF3N4O2/c26-21-14-30-19(12-23(34)18-3-2-8-33(15-18)16-25(27,28)29)11-20(21)22-4-1-5-24(32-22)31-13-17-6-9-35-10-7-17/h1,4-5,11,14,17-18H,2-3,6-10,12-13,15-16H2,(H,31,32)/t18-/m1/s1
InChIKeyYOWIGTJZILLELR-GOSISDBHSA-N
XLogP5.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.99
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67222084
1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
CID 50905094
4-N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906174
5'-chloro-3-fluoro-N2'-(trans-4-(2-methoxyethylamino)cyclohexyl)-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906175
3,5'-dichloro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-N2'-(trans-4-(2-(trifluoromethoxy)ethylamino)cyclohexyl)-2,4'-bipyridine-2',6-diamine
CID 50906392
4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906393
4-N-[5-chloro-4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906394
4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906395
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906396
[2,4a(2)-Bipyridine]-2a(2),6-diamine, N2a(2)-(trans-4-aminocyclohexyl)-5a(2)-chloro-N6-[(tetrahydro-4-methyl-2H-pyran-4-yl)methyl]-
CID 50906397
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-((4-methyltetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906612
4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906613

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?
The IUPAC name of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone (CID 58284612) is 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?
The canonical SMILES for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone is O=C(Cc1cc(-c2cccc(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?
The InChIKey is YOWIGTJZILLELR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30ClF3N4O2/c26-21-14-30-19(12-23(34)18-3-2-8-33(15-18)16-25(27,28)29)11-20(21)22-4-1-5-24(32-22)31-13-17-6-9-35-10-7-17/h1,4-5,11,14,17-18H,2-3,6-10,12-13,15-16H2,(H,31,32)/t18-/m1/s1.
What are the key properties of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?
2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone has a molecular weight of 510.99 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 58284612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).