(2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol

C26H34ClF3N4O2 — CID 58127082

IUPAC(2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CNC1CCC(Cc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C26H34ClF3N4O2/c27-22-15-31-20(12-17-4-6-19(7-5-17)32-16-24(35)26(28,29)30)13-21(22)23-2-1-3-25(34-23)33-14-18-8-10-36-11-9-18/h1-3,13,15,17-19,24,32,35H,4-12,14,16H2,(H,33,34)/t17?,19?,24-/m1/s1
InChIKeyNNPPTKHQRYODIW-VWLBVBLESA-N
MW527.03 g/mol
LogP5.25
Rot. Bonds9

About (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 58127082) has the molecular formula C26H34ClF3N4O2 and a molecular weight of 527.03 g/mol. Its IUPAC name is (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID58127082
Molecular FormulaC26H34ClF3N4O2
Molecular Weight527.03 g/mol
Exact Mass526.23
IUPAC Name(2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CNC1CCC(Cc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C26H34ClF3N4O2/c27-22-15-31-20(12-17-4-6-19(7-5-17)32-16-24(35)26(28,29)30)13-21(22)23-2-1-3-25(34-23)33-14-18-8-10-36-11-9-18/h1-3,13,15,17-19,24,32,35H,4-12,14,16H2,(H,33,34)/t17?,19?,24-/m1/s1
InChIKeyNNPPTKHQRYODIW-VWLBVBLESA-N
XLogP5.25
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
CID 70794028
4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexan-1-ol
CID 58127078
6-[5-chloro-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methyl]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 58127168
6-[5-chloro-2-[[4-(oxetan-2-ylmethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 58127137
4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
CID 66937205
4-[[5-chloro-4-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexan-1-ol
CID 58127148
2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-pyridin-3-ylethanone
CID 58284797
6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine
CID 58127214
4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxan-4-ol
CID 161020079
2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]acetamide
CID 158949426
6-[5-chloro-2-[2-[(2R)-pyrrolidin-2-yl]ethyl]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 58127422
2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
CID 58284809

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol (CID 58127082) is (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol is O[C@H](CNC1CCC(Cc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1)C(F)(F)F.
What is the InChIKey of (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is NNPPTKHQRYODIW-VWLBVBLESA-N. The full InChI is InChI=1S/C26H34ClF3N4O2/c27-22-15-31-20(12-17-4-6-19(7-5-17)32-16-24(35)26(28,29)30)13-21(22)23-2-1-3-25(34-23)33-14-18-8-10-36-11-9-18/h1-3,13,15,17-19,24,32,35H,4-12,14,16H2,(H,33,34)/t17?,19?,24-/m1/s1.
What are the key properties of (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 527.03 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58127082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).