N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide

C29H39FN6O2 — CID 58997667

IUPACN-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CC[C@@H](CN(C)CCCc2ccc(F)cc2)[C@H](NC(=O)Nc2ccc3c(cnn3C)c2)C1
InChIInChI=1S/C29H39FN6O2/c1-20(37)35(3)26-13-9-22(19-34(2)15-5-6-21-7-10-24(30)11-8-21)27(17-26)33-29(38)32-25-12-14-28-23(16-25)18-31-36(28)4/h7-8,10-12,14,16,18,22,26-27H,5-6,9,13,15,17,19H2,1-4H3,(H2,32,33,38)/t22-,26-,27+/m0/s1
InChIKeyOJWQVJWBBRRWIM-WDDWZANVSA-N
MW522.67 g/mol
LogP4.41
Rot. Bonds9

About N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide

N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide (PubChem CID 58997667) has the molecular formula C29H39FN6O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide
PubChem CID58997667
Molecular FormulaC29H39FN6O2
Molecular Weight522.67 g/mol
Exact Mass522.31
IUPAC NameN-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CC[C@@H](CN(C)CCCc2ccc(F)cc2)[C@H](NC(=O)Nc2ccc3c(cnn3C)c2)C1
InChIInChI=1S/C29H39FN6O2/c1-20(37)35(3)26-13-9-22(19-34(2)15-5-6-21-7-10-24(30)11-8-21)27(17-26)33-29(38)32-25-12-14-28-23(16-25)18-31-36(28)4/h7-8,10-12,14,16,18,22,26-27H,5-6,9,13,15,17,19H2,1-4H3,(H2,32,33,38)/t22-,26-,27+/m0/s1
InChIKeyOJWQVJWBBRRWIM-WDDWZANVSA-N
XLogP4.41
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Gsk180736A
CID 11233873
1-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 22337693
1-(1h-Indazol-5-Yl)-3-(2-Phenylethyl)urea
CID 56596554
Dihydropyrimidinyl indazole amide 3
CID 90912537
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea
CID 11488078
1-[(1-ethyl-2,3-dihydro-1H-indol-5-yl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 16749467
1-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-benzylphenyl}methyl)-3-(1-methyl-1H-indazol-4-yl)urea
CID 16749569
(4s)-4-(4-Fluorophenyl)-N-(2h-Indazol-5-Yl)-6-Methyl-2-Oxo-1,2,3,4-Tetrahydropyrimidine-5-Carboxamide
CID 117072130
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-6-yl)urea
CID 11397114
1-(2,6-difluorobenzyl)-3-(1H-indazol-5-yl)urea
CID 9900997
1-[3-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(1H-indazol-5-yl)-urea
CID 11004681
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(1H-indazol-5-yl)-urea
CID 11048445

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide?
The IUPAC name of N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide (CID 58997667) is N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide is CC(=O)N(C)[C@H]1CC[C@@H](CN(C)CCCc2ccc(F)cc2)[C@H](NC(=O)Nc2ccc3c(cnn3C)c2)C1.
What is the InChIKey of N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide?
The InChIKey is OJWQVJWBBRRWIM-WDDWZANVSA-N. The full InChI is InChI=1S/C29H39FN6O2/c1-20(37)35(3)26-13-9-22(19-34(2)15-5-6-21-7-10-24(30)11-8-21)27(17-26)33-29(38)32-25-12-14-28-23(16-25)18-31-36(28)4/h7-8,10-12,14,16,18,22,26-27H,5-6,9,13,15,17,19H2,1-4H3,(H2,32,33,38)/t22-,26-,27+/m0/s1.
What are the key properties of N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide?
N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide has a molecular weight of 522.67 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S)-4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[(1-methylindazol-5-yl)carbamoylamino]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 58997667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).