4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane

C25H33ClFN5O — CID 161080184

IUPAC4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane
SMILESC.N#CC1(CNc2nc(-c3cc(CC4CCC(N)CC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C24H29ClFN5O.CH4/c25-20-13-29-18(11-16-1-3-17(28)4-2-16)12-19(20)22-6-5-21(26)23(31-22)30-15-24(14-27)7-9-32-10-8-24;/h5-6,12-13,16-17H,1-4,7-11,15,28H2,(H,30,31);1H4
InChIKeyUFURRDCBDLQBBC-UHFFFAOYSA-N
MW474.02 g/mol
LogP5.36
Rot. Bonds6

About 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane

4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane (PubChem CID 161080184) has the molecular formula C25H33ClFN5O and a molecular weight of 474.02 g/mol. Its IUPAC name is 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane.

Molecular Properties

Compound Name4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane
PubChem CID161080184
Molecular FormulaC25H33ClFN5O
Molecular Weight474.02 g/mol
Exact Mass473.24
IUPAC Name4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane
SMILESC.N#CC1(CNc2nc(-c3cc(CC4CCC(N)CC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C24H29ClFN5O.CH4/c25-20-13-29-18(11-16-1-3-17(28)4-2-16)12-19(20)22-6-5-21(26)23(31-22)30-15-24(14-27)7-9-32-10-8-24;/h5-6,12-13,16-17H,1-4,7-11,15,28H2,(H,30,31);1H4
InChIKeyUFURRDCBDLQBBC-UHFFFAOYSA-N
XLogP5.36
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.02
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane?
The IUPAC name of 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane (CID 161080184) is 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane.
What is the SMILES notation for 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane?
The canonical SMILES for 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane is C.N#CC1(CNc2nc(-c3cc(CC4CCC(N)CC4)ncc3Cl)ccc2F)CCOCC1.
What is the InChIKey of 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane?
The InChIKey is UFURRDCBDLQBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O.CH4/c25-20-13-29-18(11-16-1-3-17(28)4-2-16)12-19(20)22-6-5-21(26)23(31-22)30-15-24(14-27)7-9-32-10-8-24;/h5-6,12-13,16-17H,1-4,7-11,15,28H2,(H,30,31);1H4.
What are the key properties of 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane?
4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane has a molecular weight of 474.02 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane is sourced from PubChem (CID 161080184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).