N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C25H26F2N6O3 — CID 164607327

IUPACN-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCCN1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@H](C(=O)N(c2ncccn2)C2CC2)C1
InChIInChI=1S/C25H26F2N6O3/c1-2-32-11-8-20(18(14-32)24(35)33(16-5-6-16)25-28-9-3-10-29-25)30-23(34)21-13-22(36-31-21)17-7-4-15(26)12-19(17)27/h3-4,7,9-10,12-13,16,18,20H,2,5-6,8,11,14H2,1H3,(H,30,34)/t18-,20-/m1/s1
InChIKeyJYZXXPLJQJXDIU-UYAOXDASSA-N
MW496.52 g/mol
LogP3.05
Rot. Bonds7

About N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 164607327) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID164607327
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC NameN-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCCN1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@H](C(=O)N(c2ncccn2)C2CC2)C1
InChIInChI=1S/C25H26F2N6O3/c1-2-32-11-8-20(18(14-32)24(35)33(16-5-6-16)25-28-9-3-10-29-25)30-23(34)21-13-22(36-31-21)17-7-4-15(26)12-19(17)27/h3-4,7,9-10,12-13,16,18,20H,2,5-6,8,11,14H2,1H3,(H,30,34)/t18-,20-/m1/s1
InChIKeyJYZXXPLJQJXDIU-UYAOXDASSA-N
XLogP3.05
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 164607327) is N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is CCN1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@H](C(=O)N(c2ncccn2)C2CC2)C1.
What is the InChIKey of N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is JYZXXPLJQJXDIU-UYAOXDASSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-2-32-11-8-20(18(14-32)24(35)33(16-5-6-16)25-28-9-3-10-29-25)30-23(34)21-13-22(36-31-21)17-7-4-15(26)12-19(17)27/h3-4,7,9-10,12-13,16,18,20H,2,5-6,8,11,14H2,1H3,(H,30,34)/t18-,20-/m1/s1.
What are the key properties of N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-[cyclopropyl(pyrimidin-2-yl)carbamoyl]-1-ethylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 164607327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).