methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate

C33H39FN4O5S — CID 146511743

IUPACmethyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(C(=O)C2CN(c3cccc(S(=O)(=O)C4CC4)c3)C2)CC1
InChIInChI=1S/C33H39FN4O5S/c1-43-32(40)36-30-10-4-9-29(30)33(21-35,24-5-2-6-25(34)17-24)23-13-15-37(16-14-23)31(39)22-19-38(20-22)26-7-3-8-28(18-26)44(41,42)27-11-12-27/h2-3,5-8,17-18,22-23,27,29-30H,4,9-16,19-20H2,1H3,(H,36,40)/t29-,30-,33-/m0/s1
InChIKeyUAXGDIOOIHOYAY-NGCAANIMSA-N
MW622.76 g/mol
LogP4.42
Rot. Bonds8

About methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (PubChem CID 146511743) has the molecular formula C33H39FN4O5S and a molecular weight of 622.76 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
PubChem CID146511743
Molecular FormulaC33H39FN4O5S
Molecular Weight622.76 g/mol
Exact Mass622.26
IUPAC Namemethyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(C(=O)C2CN(c3cccc(S(=O)(=O)C4CC4)c3)C2)CC1
InChIInChI=1S/C33H39FN4O5S/c1-43-32(40)36-30-10-4-9-29(30)33(21-35,24-5-2-6-25(34)17-24)23-13-15-37(16-14-23)31(39)22-19-38(20-22)26-7-3-8-28(18-26)44(41,42)27-11-12-27/h2-3,5-8,17-18,22-23,27,29-30H,4,9-16,19-20H2,1H3,(H,36,40)/t29-,30-,33-/m0/s1
InChIKeyUAXGDIOOIHOYAY-NGCAANIMSA-N
XLogP4.42
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.76
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 146511740
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 146866496
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 142446703
methyl N-[2-[cyano-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 145397343
methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 156542465
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 146511547
N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide
CID 142446686
[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513745
[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513774
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate
CID 166842809
[(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate
CID 153315464
methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate
CID 157058230

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (CID 146511743) is methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(C(=O)C2CN(c3cccc(S(=O)(=O)C4CC4)c3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The InChIKey is UAXGDIOOIHOYAY-NGCAANIMSA-N. The full InChI is InChI=1S/C33H39FN4O5S/c1-43-32(40)36-30-10-4-9-29(30)33(21-35,24-5-2-6-25(34)17-24)23-13-15-37(16-14-23)31(39)22-19-38(20-22)26-7-3-8-28(18-26)44(41,42)27-11-12-27/h2-3,5-8,17-18,22-23,27,29-30H,4,9-16,19-20H2,1H3,(H,36,40)/t29-,30-,33-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate has a molecular weight of 622.76 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).