(2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol

C27H36Cl2F3N5O2 — CID 66937185

IUPAC(2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCC1(C)CC(CNc2ccc(Cl)c(-c3cc(NC4CCC(NC[C@@H](O)C(F)(F)F)CC4)ncc3Cl)n2)CCO1
InChIInChI=1S/C27H36Cl2F3N5O2/c1-26(2)12-16(9-10-39-26)13-34-23-8-7-20(28)25(37-23)19-11-24(35-14-21(19)29)36-18-5-3-17(4-6-18)33-15-22(38)27(30,31)32/h7-8,11,14,16-18,22,33,38H,3-6,9-10,12-13,15H2,1-2H3,(H,34,37)(H,35,36)/t16?,17?,18?,22-/m1/s1
InChIKeySRSJFQBTHBNRIZ-HEGUNSDMSA-N
MW590.52 g/mol
LogP6.30
Rot. Bonds9

About (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 66937185) has the molecular formula C27H36Cl2F3N5O2 and a molecular weight of 590.52 g/mol. Its IUPAC name is (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID66937185
Molecular FormulaC27H36Cl2F3N5O2
Molecular Weight590.52 g/mol
Exact Mass589.22
IUPAC Name(2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCC1(C)CC(CNc2ccc(Cl)c(-c3cc(NC4CCC(NC[C@@H](O)C(F)(F)F)CC4)ncc3Cl)n2)CCO1
InChIInChI=1S/C27H36Cl2F3N5O2/c1-26(2)12-16(9-10-39-26)13-34-23-8-7-20(28)25(37-23)19-11-24(35-14-21(19)29)36-18-5-3-17(4-6-18)33-15-22(38)27(30,31)32/h7-8,11,14,16-18,22,33,38H,3-6,9-10,12-13,15H2,1-2H3,(H,34,37)(H,35,36)/t16?,17?,18?,22-/m1/s1
InChIKeySRSJFQBTHBNRIZ-HEGUNSDMSA-N
XLogP6.30
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol (CID 66937185) is (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol is CC1(C)CC(CNc2ccc(Cl)c(-c3cc(NC4CCC(NC[C@@H](O)C(F)(F)F)CC4)ncc3Cl)n2)CCO1.
What is the InChIKey of (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is SRSJFQBTHBNRIZ-HEGUNSDMSA-N. The full InChI is InChI=1S/C27H36Cl2F3N5O2/c1-26(2)12-16(9-10-39-26)13-34-23-8-7-20(28)25(37-23)19-11-24(35-14-21(19)29)36-18-5-3-17(4-6-18)33-15-22(38)27(30,31)32/h7-8,11,14,16-18,22,33,38H,3-6,9-10,12-13,15H2,1-2H3,(H,34,37)(H,35,36)/t16?,17?,18?,22-/m1/s1.
What are the key properties of (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 590.52 g/mol, XLogP of 6.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66937185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).