N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

C25H25F3N4O2 — CID 40777165

IUPACN-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)n1
InChIInChI=1S/C25H25F3N4O2/c1-15-30-21(16-4-6-18(7-5-16)25(26,27)28)12-22(31-15)20-14-32-9-8-17(20)11-19(32)13-29-24(33)23-3-2-10-34-23/h2-7,10,12,17,19-20H,8-9,11,13-14H2,1H3,(H,29,33)/t17-,19+,20-/m0/s1
InChIKeyPBGBTPQQGZYKKA-SXLOBPIMSA-N
MW470.50 g/mol
LogP4.67
Rot. Bonds5

About N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (PubChem CID 40777165) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
PubChem CID40777165
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC NameN-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)n1
InChIInChI=1S/C25H25F3N4O2/c1-15-30-21(16-4-6-18(7-5-16)25(26,27)28)12-22(31-15)20-14-32-9-8-17(20)11-19(32)13-29-24(33)23-3-2-10-34-23/h2-7,10,12,17,19-20H,8-9,11,13-14H2,1H3,(H,29,33)/t17-,19+,20-/m0/s1
InChIKeyPBGBTPQQGZYKKA-SXLOBPIMSA-N
XLogP4.67
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (CID 40777165) is N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The InChIKey is PBGBTPQQGZYKKA-SXLOBPIMSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-15-30-21(16-4-6-18(7-5-16)25(26,27)28)12-22(31-15)20-14-32-9-8-17(20)11-19(32)13-29-24(33)23-3-2-10-34-23/h2-7,10,12,17,19-20H,8-9,11,13-14H2,1H3,(H,29,33)/t17-,19+,20-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 40777165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).