5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

C26H28F2N6O3 — CID 141677990

IUPAC5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)N1CC[C@@H]([C@H](C1)C(=O)NC2(CC2)C3=NC=CC=N3)NC(=O)C4=NOC(=C4)C5=C(C=C(C=C5)F)F
InChIInChI=1S/C26H28F2N6O3/c1-15(2)34-11-6-20(18(14-34)23(35)32-26(7-8-26)25-29-9-3-10-30-25)31-24(36)21-13-22(37-33-21)17-5-4-16(27)12-19(17)28/h3-5,9-10,12-13,15,18,20H,6-8,11,14H2,1-2H3,(H,31,36)(H,32,35)/t18-,20-/m0/s1
InChIKeyNBOHWLCEOZCLMI-ICSRJNTNSA-N
MW510.50 g/mol
LogP2.90
Rot. Bonds7

About 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 141677990) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.50 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID141677990
Molecular FormulaC26H28F2N6O3
Molecular Weight510.50 g/mol
Exact Mass510.22
IUPAC Name5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)N1CC[C@@H]([C@H](C1)C(=O)NC2(CC2)C3=NC=CC=N3)NC(=O)C4=NOC(=C4)C5=C(C=C(C=C5)F)F
InChIInChI=1S/C26H28F2N6O3/c1-15(2)34-11-6-20(18(14-34)23(35)32-26(7-8-26)25-29-9-3-10-30-25)31-24(36)21-13-22(37-33-21)17-5-4-16(27)12-19(17)28/h3-5,9-10,12-13,15,18,20H,6-8,11,14H2,1-2H3,(H,31,36)(H,32,35)/t18-,20-/m0/s1
InChIKeyNBOHWLCEOZCLMI-ICSRJNTNSA-N
XLogP2.90
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity824

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (CID 141677990) is 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is CC(C)N1CC[C@@H]([C@H](C1)C(=O)NC2(CC2)C3=NC=CC=N3)NC(=O)C4=NOC(=C4)C5=C(C=C(C=C5)F)F.
What is the InChIKey of 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is NBOHWLCEOZCLMI-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-15(2)34-11-6-20(18(14-34)23(35)32-26(7-8-26)25-29-9-3-10-30-25)31-24(36)21-13-22(37-33-21)17-5-4-16(27)12-19(17)28/h3-5,9-10,12-13,15,18,20H,6-8,11,14H2,1-2H3,(H,31,36)(H,32,35)/t18-,20-/m0/s1.
What are the key properties of 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 510.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-N-[(3S,4S)-1-propan-2-yl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 141677990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).