(2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C25H27F5N4O3 — CID 167212299

IUPAC(2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(N4C[C@H]5C[C@@H]4CN5)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H27F5N4O3/c1-12-19(16-4-5-17(26)20(27)21(16)36-3)22(37-24(12,2)25(28,29)30)23(35)33-13-6-7-31-18(9-13)34-11-14-8-15(34)10-32-14/h4-7,9,12,14-15,19,22,32H,8,10-11H2,1-3H3,(H,31,33,35)/t12-,14+,15+,19-,22+,24+/m0/s1
InChIKeyHEEFKLUINHVCGB-UPUNJCAISA-N
MW526.51 g/mol
LogP4.00
Rot. Bonds5

About (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167212299) has the molecular formula C25H27F5N4O3 and a molecular weight of 526.51 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167212299
Molecular FormulaC25H27F5N4O3
Molecular Weight526.51 g/mol
Exact Mass526.20
IUPAC Name(2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(N4C[C@H]5C[C@@H]4CN5)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H27F5N4O3/c1-12-19(16-4-5-17(26)20(27)21(16)36-3)22(37-24(12,2)25(28,29)30)23(35)33-13-6-7-31-18(9-13)34-11-14-8-15(34)10-32-14/h4-7,9,12,14-15,19,22,32H,8,10-11H2,1-3H3,(H,31,33,35)/t12-,14+,15+,19-,22+,24+/m0/s1
InChIKeyHEEFKLUINHVCGB-UPUNJCAISA-N
XLogP4.00
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167212299) is (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccnc(N4C[C@H]5C[C@@H]4CN5)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is HEEFKLUINHVCGB-UPUNJCAISA-N. The full InChI is InChI=1S/C25H27F5N4O3/c1-12-19(16-4-5-17(26)20(27)21(16)36-3)22(37-24(12,2)25(28,29)30)23(35)33-13-6-7-31-18(9-13)34-11-14-8-15(34)10-32-14/h4-7,9,12,14-15,19,22,32H,8,10-11H2,1-3H3,(H,31,33,35)/t12-,14+,15+,19-,22+,24+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167212299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).