cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate

C28H34FN5O4 — CID 171684584

IUPACcis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](C(=O)Nc2cc(C3CCCCN3C(=O)Cn3ccc4c(F)cccc43)[nH]n2)C1
InChIInChI=1S/C28H34FN5O4/c1-2-38-28(37)19-8-5-7-18(15-19)27(36)30-25-16-22(31-32-25)24-10-3-4-13-34(24)26(35)17-33-14-12-20-21(29)9-6-11-23(20)33/h6,9,11-12,14,16,18-19,24H,2-5,7-8,10,13,15,17H2,1H3,(H2,30,31,32,36)/t18-,19+,24?/m0/s1
InChIKeyNUNIHENIMMDQJJ-ZJWBFHOUSA-N
MW523.61 g/mol
LogP4.57
Rot. Bonds7

About cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate

cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 171684584) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID171684584
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Namecis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](C(=O)Nc2cc(C3CCCCN3C(=O)Cn3ccc4c(F)cccc43)[nH]n2)C1
InChIInChI=1S/C28H34FN5O4/c1-2-38-28(37)19-8-5-7-18(15-19)27(36)30-25-16-22(31-32-25)24-10-3-4-13-34(24)26(35)17-33-14-12-20-21(29)9-6-11-23(20)33/h6,9,11-12,14,16,18-19,24H,2-5,7-8,10,13,15,17H2,1H3,(H2,30,31,32,36)/t18-,19+,24?/m0/s1
InChIKeyNUNIHENIMMDQJJ-ZJWBFHOUSA-N
XLogP4.57
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[5-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]cyclohexanecarboxamide
CID 171706114
N,N-diethyl-2-(4-fluoroindol-1-yl)acetamide
CID 82794493
ethyl 3-(2-fluoroanilino)cyclohexane-1-carboxylate
CID 68598367
ethyl 3-[(6-fluoro-2-pyridinyl)amino]cyclohexane-1-carboxylate
CID 116813100
N-[5-[1-(3-chloro-4-ethoxy-5-fluorobenzoyl)piperidin-2-yl]-1H-pyrazol-3-yl]-2-(1-methylpyrazol-3-yl)acetamide
CID 171705710
N-[1-[2-[(2R)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 125123549
ethyl 1-[2-(6-fluoroindol-1-yl)acetyl]piperidine-4-carboxylate
CID 29139436
2-(3,4-difluorophenyl)-N-[5-[1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-2-yl]-1H-pyrazol-3-yl]cyclopropane-1-carboxamide
CID 171683354
cyclohexyl-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 95838089
1-ethyl-N-[5-[1-[2-methyl-3-(trifluoromethyl)benzoyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-propan-2-ylpyrazole-5-carboxamide
CID 171681141
2-(2-methylimidazol-1-yl)-1-[(2R)-2-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124966203
[(2R)-1-[2-(3-methylindol-1-yl)acetyl]piperidin-2-yl]methylurea
CID 98572904

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate (CID 171684584) is cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@H](C(=O)Nc2cc(C3CCCCN3C(=O)Cn3ccc4c(F)cccc43)[nH]n2)C1.
What is the InChIKey of cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is NUNIHENIMMDQJJ-ZJWBFHOUSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-2-38-28(37)19-8-5-7-18(15-19)27(36)30-25-16-22(31-32-25)24-10-3-4-13-34(24)26(35)17-33-14-12-20-21(29)9-6-11-23(20)33/h6,9,11-12,14,16,18-19,24H,2-5,7-8,10,13,15,17H2,1H3,(H2,30,31,32,36)/t18-,19+,24?/m0/s1.
What are the key properties of cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?
cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3S)-3-[[5-[1-[2-(4-fluoroindol-1-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 171684584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).