1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

C29H41F4N5O2 — CID 86766526

IUPAC1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
SMILESCOC[C@@H](C)NC1CCC(Nc2nccc(-c3nc(NCC4CCOC(C)(C)C4)ccc3C(F)(F)F)c2F)CC1
InChIInChI=1S/C29H41F4N5O2/c1-18(17-39-4)36-20-5-7-21(8-6-20)37-27-25(30)22(11-13-34-27)26-23(29(31,32)33)9-10-24(38-26)35-16-19-12-14-40-28(2,3)15-19/h9-11,13,18-21,36H,5-8,12,14-17H2,1-4H3,(H,34,37)(H,35,38)/t18-,19?,20?,21?/m1/s1
InChIKeyOBTUOUPVYSRFKF-YXOXRFPUSA-N
MW567.67 g/mol
LogP6.27
Rot. Bonds10

About 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (PubChem CID 86766526) has the molecular formula C29H41F4N5O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
PubChem CID86766526
Molecular FormulaC29H41F4N5O2
Molecular Weight567.67 g/mol
Exact Mass567.32
IUPAC Name1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
SMILESCOC[C@@H](C)NC1CCC(Nc2nccc(-c3nc(NCC4CCOC(C)(C)C4)ccc3C(F)(F)F)c2F)CC1
InChIInChI=1S/C29H41F4N5O2/c1-18(17-39-4)36-20-5-7-21(8-6-20)37-27-25(30)22(11-13-34-27)26-23(29(31,32)33)9-10-24(38-26)35-16-19-12-14-40-28(2,3)15-19/h9-11,13,18-21,36H,5-8,12,14-17H2,1-4H3,(H,34,37)(H,35,38)/t18-,19?,20?,21?/m1/s1
InChIKeyOBTUOUPVYSRFKF-YXOXRFPUSA-N
XLogP6.27
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (CID 86766526) is 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is COC[C@@H](C)NC1CCC(Nc2nccc(-c3nc(NCC4CCOC(C)(C)C4)ccc3C(F)(F)F)c2F)CC1.
What is the InChIKey of 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The InChIKey is OBTUOUPVYSRFKF-YXOXRFPUSA-N. The full InChI is InChI=1S/C29H41F4N5O2/c1-18(17-39-4)36-20-5-7-21(8-6-20)37-27-25(30)22(11-13-34-27)26-23(29(31,32)33)9-10-24(38-26)35-16-19-12-14-40-28(2,3)15-19/h9-11,13,18-21,36H,5-8,12,14-17H2,1-4H3,(H,34,37)(H,35,38)/t18-,19?,20?,21?/m1/s1.
What are the key properties of 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine has a molecular weight of 567.67 g/mol, XLogP of 6.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)-2-pyridinyl]-3-fluoro-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 86766526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).