N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide

C23H22F3N5O4 — CID 68837850

IUPACN-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccncn2)c(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)35-16-7-5-14(6-8-16)20-22(34-12-15-9-10-27-13-29-15)28-11-18(30-20)21(33)31-17-3-1-2-4-19(17)32/h5-11,13,17,19,32H,1-4,12H2,(H,31,33)/t17-,19-/m1/s1
InChIKeyUOGCRETZTZUFCZ-IEBWSBKVSA-N
MW489.45 g/mol
LogP3.44
Rot. Bonds7

About N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide

N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide (PubChem CID 68837850) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide
PubChem CID68837850
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC NameN-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccncn2)c(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)35-16-7-5-14(6-8-16)20-22(34-12-15-9-10-27-13-29-15)28-11-18(30-20)21(33)31-17-3-1-2-4-19(17)32/h5-11,13,17,19,32H,1-4,12H2,(H,31,33)/t17-,19-/m1/s1
InChIKeyUOGCRETZTZUFCZ-IEBWSBKVSA-N
XLogP3.44
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide (CID 68837850) is N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide is O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccncn2)c(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide?
The InChIKey is UOGCRETZTZUFCZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c24-23(25,26)35-16-7-5-14(6-8-16)20-22(34-12-15-9-10-27-13-29-15)28-11-18(30-20)21(33)31-17-3-1-2-4-19(17)32/h5-11,13,17,19,32H,1-4,12H2,(H,31,33)/t17-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide?
N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide has a molecular weight of 489.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclohexyl]-5-(pyrimidin-4-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 68837850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).