1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea

C34H39F2N5O3 — CID 134567597

IUPAC1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea
SMILESCCCC1CC=C(c2nn(-c3ccccc3)c(NC(=O)NC[C@@H]3C[C@@H](/C=C/COC)O[C@H]3c3ccc(F)c(F)c3)c2C)C=N1
InChIInChI=1S/C34H39F2N5O3/c1-4-9-26-15-13-24(20-37-26)31-22(2)33(41(40-31)27-10-6-5-7-11-27)39-34(42)38-21-25-18-28(12-8-17-43-3)44-32(25)23-14-16-29(35)30(36)19-23/h5-8,10-14,16,19-20,25-26,28,32H,4,9,15,17-18,21H2,1-3H3,(H2,38,39,42)/b12-8+/t25-,26?,28+,32-/m0/s1
InChIKeyWZDPMAZCUBFAPT-LIRFAQTESA-N
MW603.71 g/mol
LogP6.96
Rot. Bonds11

About 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea

1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea (PubChem CID 134567597) has the molecular formula C34H39F2N5O3 and a molecular weight of 603.71 g/mol. Its IUPAC name is 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea
PubChem CID134567597
Molecular FormulaC34H39F2N5O3
Molecular Weight603.71 g/mol
Exact Mass603.30
IUPAC Name1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea
SMILESCCCC1CC=C(c2nn(-c3ccccc3)c(NC(=O)NC[C@@H]3C[C@@H](/C=C/COC)O[C@H]3c3ccc(F)c(F)c3)c2C)C=N1
InChIInChI=1S/C34H39F2N5O3/c1-4-9-26-15-13-24(20-37-26)31-22(2)33(41(40-31)27-10-6-5-7-11-27)39-34(42)38-21-25-18-28(12-8-17-43-3)44-32(25)23-14-16-29(35)30(36)19-23/h5-8,10-14,16,19-20,25-26,28,32H,4,9,15,17-18,21H2,1-3H3,(H2,38,39,42)/b12-8+/t25-,26?,28+,32-/m0/s1
InChIKeyWZDPMAZCUBFAPT-LIRFAQTESA-N
XLogP6.96
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea?
The IUPAC name of 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea (CID 134567597) is 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea is CCCC1CC=C(c2nn(-c3ccccc3)c(NC(=O)NC[C@@H]3C[C@@H](/C=C/COC)O[C@H]3c3ccc(F)c(F)c3)c2C)C=N1.
What is the InChIKey of 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea?
The InChIKey is WZDPMAZCUBFAPT-LIRFAQTESA-N. The full InChI is InChI=1S/C34H39F2N5O3/c1-4-9-26-15-13-24(20-37-26)31-22(2)33(41(40-31)27-10-6-5-7-11-27)39-34(42)38-21-25-18-28(12-8-17-43-3)44-32(25)23-14-16-29(35)30(36)19-23/h5-8,10-14,16,19-20,25-26,28,32H,4,9,15,17-18,21H2,1-3H3,(H2,38,39,42)/b12-8+/t25-,26?,28+,32-/m0/s1.
What are the key properties of 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea?
1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea has a molecular weight of 603.71 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-[(E)-3-methoxyprop-1-enyl]oxolan-3-yl]methyl]-3-[4-methyl-1-phenyl-3-(2-propyl-2,3-dihydropyridin-5-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 134567597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).