1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C27H33ClFN5O — CID 11306550

IUPAC1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc2n[nH]c(Cl)c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H33ClFN5O/c28-26-23-15-22(11-12-25(23)32-33-26)30-27(35)31-24-6-2-1-5-20(24)17-34-13-3-4-19(16-34)14-18-7-9-21(29)10-8-18/h7-12,15,19-20,24H,1-6,13-14,16-17H2,(H,32,33)(H2,30,31,35)/t19-,20-,24+/m0/s1
InChIKeyRDKJBOCQZSAPSZ-MZLICYQSSA-N
MW498.05 g/mol
LogP5.99
Rot. Bonds6

About 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11306550) has the molecular formula C27H33ClFN5O and a molecular weight of 498.05 g/mol. Its IUPAC name is 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11306550
Molecular FormulaC27H33ClFN5O
Molecular Weight498.05 g/mol
Exact Mass497.24
IUPAC Name1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc2n[nH]c(Cl)c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H33ClFN5O/c28-26-23-15-22(11-12-25(23)32-33-26)30-27(35)31-24-6-2-1-5-20(24)17-34-13-3-4-19(16-34)14-18-7-9-21(29)10-8-18/h7-12,15,19-20,24H,1-6,13-14,16-17H2,(H,32,33)(H2,30,31,35)/t19-,20-,24+/m0/s1
InChIKeyRDKJBOCQZSAPSZ-MZLICYQSSA-N
XLogP5.99
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11306550) is 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is O=C(Nc1ccc2n[nH]c(Cl)c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is RDKJBOCQZSAPSZ-MZLICYQSSA-N. The full InChI is InChI=1S/C27H33ClFN5O/c28-26-23-15-22(11-12-25(23)32-33-26)30-27(35)31-24-6-2-1-5-20(24)17-34-13-3-4-19(16-34)14-18-7-9-21(29)10-8-18/h7-12,15,19-20,24H,1-6,13-14,16-17H2,(H,32,33)(H2,30,31,35)/t19-,20-,24+/m0/s1.
What are the key properties of 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 498.05 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11306550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).