1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C31H35F2N7O2 — CID 130355192

IUPAC1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCCN1[C@@H]2CC[C@H]1[C@@H](c1ccc(F)c(F)c1)[C@@H]2NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1
InChIInChI=1S/C31H35F2N7O2/c1-19-28(21-17-34-38(2)18-21)37-40(22-8-5-4-6-9-22)30(19)36-31(41)35-29-26-13-12-25(39(26)14-7-15-42-3)27(29)20-10-11-23(32)24(33)16-20/h4-6,8-11,16-18,25-27,29H,7,12-15H2,1-3H3,(H2,35,36,41)/t25-,26+,27+,29+/m0/s1
InChIKeyUJMKLFYVMKTFAK-NFWVVERESA-N
MW575.66 g/mol
LogP5.02
Rot. Bonds9

About 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355192) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355192
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC Name1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCCN1[C@@H]2CC[C@H]1[C@@H](c1ccc(F)c(F)c1)[C@@H]2NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1
InChIInChI=1S/C31H35F2N7O2/c1-19-28(21-17-34-38(2)18-21)37-40(22-8-5-4-6-9-22)30(19)36-31(41)35-29-26-13-12-25(39(26)14-7-15-42-3)27(29)20-10-11-23(32)24(33)16-20/h4-6,8-11,16-18,25-27,29H,7,12-15H2,1-3H3,(H2,35,36,41)/t25-,26+,27+,29+/m0/s1
InChIKeyUJMKLFYVMKTFAK-NFWVVERESA-N
XLogP5.02
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355192) is 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCCN1[C@@H]2CC[C@H]1[C@@H](c1ccc(F)c(F)c1)[C@@H]2NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1.
What is the InChIKey of 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is UJMKLFYVMKTFAK-NFWVVERESA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-19-28(21-17-34-38(2)18-21)37-40(22-8-5-4-6-9-22)30(19)36-31(41)35-29-26-13-12-25(39(26)14-7-15-42-3)27(29)20-10-11-23(32)24(33)16-20/h4-6,8-11,16-18,25-27,29H,7,12-15H2,1-3H3,(H2,35,36,41)/t25-,26+,27+,29+/m0/s1.
What are the key properties of 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 575.66 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).