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

C36H45FN6O2 — CID 15983482

IUPAC1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea
SMILESCc1nc2c(n1C1C[C@H]3CC[C@H](C1)N3CCCN(C(=O)Nc1ccc(F)cc1)c1ccccc1)CCN(C(=O)C1CCCC1)C2
InChIInChI=1S/C36H45FN6O2/c1-25-38-33-24-40(35(44)26-8-5-6-9-26)21-18-34(33)43(25)32-22-30-16-17-31(23-32)41(30)19-7-20-42(29-10-3-2-4-11-29)36(45)39-28-14-12-27(37)13-15-28/h2-4,10-15,26,30-32H,5-9,16-24H2,1H3,(H,39,45)/t30-,31-/m1/s1
InChIKeyZUSZNLDBEDCWRM-FIRIVFDPSA-N
MW612.79 g/mol
LogP6.70
Rot. Bonds8

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

1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea (PubChem CID 15983482) has the molecular formula C36H45FN6O2 and a molecular weight of 612.79 g/mol. Its IUPAC name is 1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea
PubChem CID15983482
Molecular FormulaC36H45FN6O2
Molecular Weight612.79 g/mol
Exact Mass612.36
IUPAC Name1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea
SMILESCc1nc2c(n1C1C[C@H]3CC[C@H](C1)N3CCCN(C(=O)Nc1ccc(F)cc1)c1ccccc1)CCN(C(=O)C1CCCC1)C2
InChIInChI=1S/C36H45FN6O2/c1-25-38-33-24-40(35(44)26-8-5-6-9-26)21-18-34(33)43(25)32-22-30-16-17-31(23-32)41(30)19-7-20-42(29-10-3-2-4-11-29)36(45)39-28-14-12-27(37)13-15-28/h2-4,10-15,26,30-32H,5-9,16-24H2,1H3,(H,39,45)/t30-,31-/m1/s1
InChIKeyZUSZNLDBEDCWRM-FIRIVFDPSA-N
XLogP6.70
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea?
The IUPAC name of 1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea (CID 15983482) is 1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea.
What is the SMILES notation for 1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea?
The canonical SMILES for 1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea is Cc1nc2c(n1C1C[C@H]3CC[C@H](C1)N3CCCN(C(=O)Nc1ccc(F)cc1)c1ccccc1)CCN(C(=O)C1CCCC1)C2.
What is the InChIKey of 1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea?
The InChIKey is ZUSZNLDBEDCWRM-FIRIVFDPSA-N. The full InChI is InChI=1S/C36H45FN6O2/c1-25-38-33-24-40(35(44)26-8-5-6-9-26)21-18-34(33)43(25)32-22-30-16-17-31(23-32)41(30)19-7-20-42(29-10-3-2-4-11-29)36(45)39-28-14-12-27(37)13-15-28/h2-4,10-15,26,30-32H,5-9,16-24H2,1H3,(H,39,45)/t30-,31-/m1/s1.
What are the key properties of 1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea?
1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea has a molecular weight of 612.79 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5R)-3-[5-(cyclopentanecarbonyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-fluorophenyl)-1-phenylurea is sourced from PubChem (CID 15983482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).