1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea

C36H43F3N6O2 — CID 143350134

IUPAC1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1nc2c(n1C1C[C@H]3CCC[C@@H](C1)N3CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1)CCN(C(=O)C1CC1)C2
InChIInChI=1S/C36H43F3N6O2/c1-24-40-32-23-42(34(46)25-11-12-25)20-17-33(32)45(24)31-21-29-9-5-10-30(22-31)43(29)18-6-19-44(28-7-3-2-4-8-28)35(47)41-27-15-13-26(14-16-27)36(37,38)39/h2-4,7-8,13-16,25,29-31H,5-6,9-12,17-23H2,1H3,(H,41,47)/t29-,30+,31?
InChIKeyCPOGHOWEVRNBEZ-BETPUDKTSA-N
MW648.77 g/mol
LogP7.19
Rot. Bonds8

About 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 143350134) has the molecular formula C36H43F3N6O2 and a molecular weight of 648.77 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID143350134
Molecular FormulaC36H43F3N6O2
Molecular Weight648.77 g/mol
Exact Mass648.34
IUPAC Name1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1nc2c(n1C1C[C@H]3CCC[C@@H](C1)N3CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1)CCN(C(=O)C1CC1)C2
InChIInChI=1S/C36H43F3N6O2/c1-24-40-32-23-42(34(46)25-11-12-25)20-17-33(32)45(24)31-21-29-9-5-10-30(22-31)43(29)18-6-19-44(28-7-3-2-4-8-28)35(47)41-27-15-13-26(14-16-27)36(37,38)39/h2-4,7-8,13-16,25,29-31H,5-6,9-12,17-23H2,1H3,(H,41,47)/t29-,30+,31?
InChIKeyCPOGHOWEVRNBEZ-BETPUDKTSA-N
XLogP7.19
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea (CID 143350134) is 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea is Cc1nc2c(n1C1C[C@H]3CCC[C@@H](C1)N3CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1)CCN(C(=O)C1CC1)C2.
What is the InChIKey of 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CPOGHOWEVRNBEZ-BETPUDKTSA-N. The full InChI is InChI=1S/C36H43F3N6O2/c1-24-40-32-23-42(34(46)25-11-12-25)20-17-33(32)45(24)31-21-29-9-5-10-30(22-31)43(29)18-6-19-44(28-7-3-2-4-8-28)35(47)41-27-15-13-26(14-16-27)36(37,38)39/h2-4,7-8,13-16,25,29-31H,5-6,9-12,17-23H2,1H3,(H,41,47)/t29-,30+,31?.
What are the key properties of 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 648.77 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5S)-3-[5-(cyclopropanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-9-azabicyclo[3.3.1]nonan-9-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143350134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).