[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate

C33H40N6O4S — CID 156535565

IUPAC[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate
SMILESCn1cc(S(=O)(=O)c2ccc(N3CC(CN4CCC(C(C#N)(c5ccccc5)C5CCCC5OC(N)=O)CC4)C3)cc2)cn1
InChIInChI=1S/C33H40N6O4S/c1-37-22-29(18-36-37)44(41,42)28-12-10-27(11-13-28)39-20-24(21-39)19-38-16-14-26(15-17-38)33(23-34,25-6-3-2-4-7-25)30-8-5-9-31(30)43-32(35)40/h2-4,6-7,10-13,18,22,24,26,30-31H,5,8-9,14-17,19-21H2,1H3,(H2,35,40)
InChIKeyFFKGVMWTBWHKEF-UHFFFAOYSA-N
MW616.79 g/mol
LogP4.13
Rot. Bonds9

About [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate

[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate (PubChem CID 156535565) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate.

Molecular Properties

Compound Name[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate
PubChem CID156535565
Molecular FormulaC33H40N6O4S
Molecular Weight616.79 g/mol
Exact Mass616.28
IUPAC Name[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate
SMILESCn1cc(S(=O)(=O)c2ccc(N3CC(CN4CCC(C(C#N)(c5ccccc5)C5CCCC5OC(N)=O)CC4)C3)cc2)cn1
InChIInChI=1S/C33H40N6O4S/c1-37-22-29(18-36-37)44(41,42)28-12-10-27(11-13-28)39-20-24(21-39)19-38-16-14-26(15-17-38)33(23-34,25-6-3-2-4-7-25)30-8-5-9-31(30)43-32(35)40/h2-4,6-7,10-13,18,22,24,26,30-31H,5,8-9,14-17,19-21H2,1H3,(H2,35,40)
InChIKeyFFKGVMWTBWHKEF-UHFFFAOYSA-N
XLogP4.13
TPSA134.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.79
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate?
The IUPAC name of [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate (CID 156535565) is [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate.
What is the SMILES notation for [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate?
The canonical SMILES for [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate is Cn1cc(S(=O)(=O)c2ccc(N3CC(CN4CCC(C(C#N)(c5ccccc5)C5CCCC5OC(N)=O)CC4)C3)cc2)cn1.
What is the InChIKey of [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate?
The InChIKey is FFKGVMWTBWHKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c1-37-22-29(18-36-37)44(41,42)28-12-10-27(11-13-28)39-20-24(21-39)19-38-16-14-26(15-17-38)33(23-34,25-6-3-2-4-7-25)30-8-5-9-31(30)43-32(35)40/h2-4,6-7,10-13,18,22,24,26,30-31H,5,8-9,14-17,19-21H2,1H3,(H2,35,40).
What are the key properties of [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate?
[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate has a molecular weight of 616.79 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate is sourced from PubChem (CID 156535565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).