3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea

C38H37FN6O — CID 68789196

IUPAC3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea
SMILESC[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)N(Cc2cccnc2)Cc2cccnc2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C38H37FN6O/c1-26-34-23-42-45(33-15-13-32(39)14-16-33)36(34)20-31-12-11-30(37(26)31)19-35(29-9-3-2-4-10-29)43-38(46)44(24-27-7-5-17-40-21-27)25-28-8-6-18-41-22-28/h2-10,13-18,21-23,26,30,35H,11-12,19-20,24-25H2,1H3,(H,43,46)/t26-,30+,35?/m0/s1
InChIKeyMIDVZALPIUSTIU-VSFLKDGBSA-N
MW612.75 g/mol
LogP7.71
Rot. Bonds9

About 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea

3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea (PubChem CID 68789196) has the molecular formula C38H37FN6O and a molecular weight of 612.75 g/mol. Its IUPAC name is 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea
PubChem CID68789196
Molecular FormulaC38H37FN6O
Molecular Weight612.75 g/mol
Exact Mass612.30
IUPAC Name3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea
SMILESC[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)N(Cc2cccnc2)Cc2cccnc2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C38H37FN6O/c1-26-34-23-42-45(33-15-13-32(39)14-16-33)36(34)20-31-12-11-30(37(26)31)19-35(29-9-3-2-4-10-29)43-38(46)44(24-27-7-5-17-40-21-27)25-28-8-6-18-41-22-28/h2-10,13-18,21-23,26,30,35H,11-12,19-20,24-25H2,1H3,(H,43,46)/t26-,30+,35?/m0/s1
InChIKeyMIDVZALPIUSTIU-VSFLKDGBSA-N
XLogP7.71
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea (CID 68789196) is 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea is C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)N(Cc2cccnc2)Cc2cccnc2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea?
The InChIKey is MIDVZALPIUSTIU-VSFLKDGBSA-N. The full InChI is InChI=1S/C38H37FN6O/c1-26-34-23-42-45(33-15-13-32(39)14-16-33)36(34)20-31-12-11-30(37(26)31)19-35(29-9-3-2-4-10-29)43-38(46)44(24-27-7-5-17-40-21-27)25-28-8-6-18-41-22-28/h2-10,13-18,21-23,26,30,35H,11-12,19-20,24-25H2,1H3,(H,43,46)/t26-,30+,35?/m0/s1.
What are the key properties of 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea?
3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea has a molecular weight of 612.75 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,1-bis(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 68789196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).