5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile

C28H31FN6O2 — CID 174033359

IUPAC5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
SMILESCC[C@@H]1CCC[C@H](F)[C@H](N(c2cnc(-c3ccc(-c4cnc(C#N)c(OC)c4)cc3O)nn2)C2CC2)C1
InChIInChI=1S/C28H31FN6O2/c1-3-17-5-4-6-22(29)24(11-17)35(20-8-9-20)27-16-32-28(34-33-27)21-10-7-18(12-25(21)36)19-13-26(37-2)23(14-30)31-15-19/h7,10,12-13,15-17,20,22,24,36H,3-6,8-9,11H2,1-2H3/t17-,22+,24-/m1/s1
InChIKeyKXSUPDALUQEPGY-OUPRXKBMSA-N
MW502.59 g/mol
LogP5.46
Rot. Bonds7

About 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile

5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile (PubChem CID 174033359) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
PubChem CID174033359
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
SMILESCC[C@@H]1CCC[C@H](F)[C@H](N(c2cnc(-c3ccc(-c4cnc(C#N)c(OC)c4)cc3O)nn2)C2CC2)C1
InChIInChI=1S/C28H31FN6O2/c1-3-17-5-4-6-22(29)24(11-17)35(20-8-9-20)27-16-32-28(34-33-27)21-10-7-18(12-25(21)36)19-13-26(37-2)23(14-30)31-15-19/h7,10,12-13,15-17,20,22,24,36H,3-6,8-9,11H2,1-2H3/t17-,22+,24-/m1/s1
InChIKeyKXSUPDALUQEPGY-OUPRXKBMSA-N
XLogP5.46
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile?
The IUPAC name of 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile (CID 174033359) is 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile is CC[C@@H]1CCC[C@H](F)[C@H](N(c2cnc(-c3ccc(-c4cnc(C#N)c(OC)c4)cc3O)nn2)C2CC2)C1.
What is the InChIKey of 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile?
The InChIKey is KXSUPDALUQEPGY-OUPRXKBMSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-3-17-5-4-6-22(29)24(11-17)35(20-8-9-20)27-16-32-28(34-33-27)21-10-7-18(12-25(21)36)19-13-26(37-2)23(14-30)31-15-19/h7,10,12-13,15-17,20,22,24,36H,3-6,8-9,11H2,1-2H3/t17-,22+,24-/m1/s1.
What are the key properties of 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile?
5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile has a molecular weight of 502.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile is sourced from PubChem (CID 174033359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).