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

C34H33F2N7O — CID 130355126

IUPAC1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@H]1[C@H](c2ccc(F)c(F)c2)[C@@H]2CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C34H33F2N7O/c1-21-31(24-18-37-41(2)20-24)40-43(25-11-7-4-8-12-25)33(21)39-34(44)38-32-29-16-15-28(42(29)19-22-9-5-3-6-10-22)30(32)23-13-14-26(35)27(36)17-23/h3-14,17-18,20,28-30,32H,15-16,19H2,1-2H3,(H2,38,39,44)/t28-,29+,30+,32+/m0/s1
InChIKeyHKMWBGPRWKKTPX-WQVJPNSGSA-N
MW593.68 g/mol
LogP6.18
Rot. Bonds7

About 1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-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)-7-benzyl-3-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355126) has the molecular formula C34H33F2N7O and a molecular weight of 593.68 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-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)-7-benzyl-3-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355126
Molecular FormulaC34H33F2N7O
Molecular Weight593.68 g/mol
Exact Mass593.27
IUPAC Name1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@H]1[C@H](c2ccc(F)c(F)c2)[C@@H]2CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C34H33F2N7O/c1-21-31(24-18-37-41(2)20-24)40-43(25-11-7-4-8-12-25)33(21)39-34(44)38-32-29-16-15-28(42(29)19-22-9-5-3-6-10-22)30(32)23-13-14-26(35)27(36)17-23/h3-14,17-18,20,28-30,32H,15-16,19H2,1-2H3,(H2,38,39,44)/t28-,29+,30+,32+/m0/s1
InChIKeyHKMWBGPRWKKTPX-WQVJPNSGSA-N
XLogP6.18
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-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)-7-benzyl-3-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355126) is 1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-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)-7-benzyl-3-(3,4-difluorophenyl)-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)-7-benzyl-3-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@H]1[C@H](c2ccc(F)c(F)c2)[C@@H]2CC[C@H]1N2Cc1ccccc1.
What is the InChIKey of 1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is HKMWBGPRWKKTPX-WQVJPNSGSA-N. The full InChI is InChI=1S/C34H33F2N7O/c1-21-31(24-18-37-41(2)20-24)40-43(25-11-7-4-8-12-25)33(21)39-34(44)38-32-29-16-15-28(42(29)19-22-9-5-3-6-10-22)30(32)23-13-14-26(35)27(36)17-23/h3-14,17-18,20,28-30,32H,15-16,19H2,1-2H3,(H2,38,39,44)/t28-,29+,30+,32+/m0/s1.
What are the key properties of 1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-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)-7-benzyl-3-(3,4-difluorophenyl)-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 593.68 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-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 130355126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).