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

C25H32Cl2F3N5O2 — CID 50907434

IUPAC(2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C25H32Cl2F3N5O2/c26-19-5-6-22(32-12-15-7-9-37-10-8-15)35-24(19)18-11-23(33-13-20(18)27)34-17-3-1-16(2-4-17)31-14-21(36)25(28,29)30/h5-6,11,13,15-17,21,31,36H,1-4,7-10,12,14H2,(H,32,35)(H,33,34)/t16?,17?,21-/m0/s1
InChIKeyFBOYNYMJVWJCDE-BPZDKFOGSA-N
MW562.46 g/mol
LogP5.52
Rot. Bonds9

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

(2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 50907434) has the molecular formula C25H32Cl2F3N5O2 and a molecular weight of 562.46 g/mol. Its IUPAC name is (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID50907434
Molecular FormulaC25H32Cl2F3N5O2
Molecular Weight562.46 g/mol
Exact Mass561.19
IUPAC Name(2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C25H32Cl2F3N5O2/c26-19-5-6-22(32-12-15-7-9-37-10-8-15)35-24(19)18-11-23(33-13-20(18)27)34-17-3-1-16(2-4-17)31-14-21(36)25(28,29)30/h5-6,11,13,15-17,21,31,36H,1-4,7-10,12,14H2,(H,32,35)(H,33,34)/t16?,17?,21-/m0/s1
InChIKeyFBOYNYMJVWJCDE-BPZDKFOGSA-N
XLogP5.52
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-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 (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol (CID 50907434) is (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol is O[C@@H](CNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1)C(F)(F)F.
What is the InChIKey of (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is FBOYNYMJVWJCDE-BPZDKFOGSA-N. The full InChI is InChI=1S/C25H32Cl2F3N5O2/c26-19-5-6-22(32-12-15-7-9-37-10-8-15)35-24(19)18-11-23(33-13-20(18)27)34-17-3-1-16(2-4-17)31-14-21(36)25(28,29)30/h5-6,11,13,15-17,21,31,36H,1-4,7-10,12,14H2,(H,32,35)(H,33,34)/t16?,17?,21-/m0/s1.
What are the key properties of (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 562.46 g/mol, XLogP of 5.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 50907434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).