3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea

C35H42ClFN6O2 — CID 15983116

IUPAC3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea
SMILESCc1nc2c(n1C1C[C@H]3CC[C@H](C1)N3CCCN(C(=O)Nc1ccc(Cl)cc1)c1cccc(F)c1)CCN(C(=O)C1CCC1)C2
InChIInChI=1S/C35H42ClFN6O2/c1-23-38-32-22-40(34(44)24-5-2-6-24)18-15-33(32)43(23)31-20-29-13-14-30(21-31)41(29)16-4-17-42(28-8-3-7-26(37)19-28)35(45)39-27-11-9-25(36)10-12-27/h3,7-12,19,24,29-31H,2,4-6,13-18,20-22H2,1H3,(H,39,45)/t29-,30-/m1/s1
InChIKeyMFXNFFHUWBVGKL-LOYHVIPDSA-N
MW633.21 g/mol
LogP6.97
Rot. Bonds8

About 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea

3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea (PubChem CID 15983116) has the molecular formula C35H42ClFN6O2 and a molecular weight of 633.21 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea
PubChem CID15983116
Molecular FormulaC35H42ClFN6O2
Molecular Weight633.21 g/mol
Exact Mass632.30
IUPAC Name3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea
SMILESCc1nc2c(n1C1C[C@H]3CC[C@H](C1)N3CCCN(C(=O)Nc1ccc(Cl)cc1)c1cccc(F)c1)CCN(C(=O)C1CCC1)C2
InChIInChI=1S/C35H42ClFN6O2/c1-23-38-32-22-40(34(44)24-5-2-6-24)18-15-33(32)43(23)31-20-29-13-14-30(21-31)41(29)16-4-17-42(28-8-3-7-26(37)19-28)35(45)39-27-11-9-25(36)10-12-27/h3,7-12,19,24,29-31H,2,4-6,13-18,20-22H2,1H3,(H,39,45)/t29-,30-/m1/s1
InChIKeyMFXNFFHUWBVGKL-LOYHVIPDSA-N
XLogP6.97
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.21
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea (CID 15983116) is 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea is Cc1nc2c(n1C1C[C@H]3CC[C@H](C1)N3CCCN(C(=O)Nc1ccc(Cl)cc1)c1cccc(F)c1)CCN(C(=O)C1CCC1)C2.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea?
The InChIKey is MFXNFFHUWBVGKL-LOYHVIPDSA-N. The full InChI is InChI=1S/C35H42ClFN6O2/c1-23-38-32-22-40(34(44)24-5-2-6-24)18-15-33(32)43(23)31-20-29-13-14-30(21-31)41(29)16-4-17-42(28-8-3-7-26(37)19-28)35(45)39-27-11-9-25(36)10-12-27/h3,7-12,19,24,29-31H,2,4-6,13-18,20-22H2,1H3,(H,39,45)/t29-,30-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea?
3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea has a molecular weight of 633.21 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[(1R,5R)-3-[5-(cyclobutanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea is sourced from PubChem (CID 15983116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).