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

C27H34FN5O — CID 11488078

IUPAC1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea
SMILESO=C(Nc1ccc2[nH]ncc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H34FN5O/c28-23-9-7-19(8-10-23)14-20-4-3-13-33(17-20)18-21-5-1-2-6-25(21)31-27(34)30-24-11-12-26-22(15-24)16-29-32-26/h7-12,15-16,20-21,25H,1-6,13-14,17-18H2,(H,29,32)(H2,30,31,34)/t20-,21-,25+/m0/s1
InChIKeyMLPROCBAZKTJHS-STWLZBDKSA-N
MW463.60 g/mol
LogP5.34
Rot. Bonds6

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

1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea (PubChem CID 11488078) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea
PubChem CID11488078
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea
SMILESO=C(Nc1ccc2[nH]ncc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H34FN5O/c28-23-9-7-19(8-10-23)14-20-4-3-13-33(17-20)18-21-5-1-2-6-25(21)31-27(34)30-24-11-12-26-22(15-24)16-29-32-26/h7-12,15-16,20-21,25H,1-6,13-14,17-18H2,(H,29,32)(H2,30,31,34)/t20-,21-,25+/m0/s1
InChIKeyMLPROCBAZKTJHS-STWLZBDKSA-N
XLogP5.34
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 60202428
1-[(1S,3S)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549082
1-[(1S,3S)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549271
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549275
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-phenylcyclopentyl]urea
CID 66551282
Gsk180736A
CID 11233873
1-{[4-(azepan-1-yl)-3-fluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 11338019
3-1H-indazol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 11416356
A-795614
CID 11451659
1-{[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea
CID 16748249
1-{[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749350

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea (CID 11488078) is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea is O=C(Nc1ccc2[nH]ncc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea?
The InChIKey is MLPROCBAZKTJHS-STWLZBDKSA-N. The full InChI is InChI=1S/C27H34FN5O/c28-23-9-7-19(8-10-23)14-20-4-3-13-33(17-20)18-21-5-1-2-6-25(21)31-27(34)30-24-11-12-26-22(15-24)16-29-32-26/h7-12,15-16,20-21,25H,1-6,13-14,17-18H2,(H,29,32)(H2,30,31,34)/t20-,21-,25+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea?
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea has a molecular weight of 463.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea is sourced from PubChem (CID 11488078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).