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

C33H41FN4O4S — CID 146511512

IUPACmethyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIInChI=1S/C33H41FN4O4S/c1-42-32(39)36-31-7-3-6-30(31)33(22-35,25-4-2-5-26(34)18-25)24-14-16-37(17-15-24)19-23-20-38(21-23)27-8-10-28(11-9-27)43(40,41)29-12-13-29/h2,4-5,8-11,18,23-24,29-31H,3,6-7,12-17,19-21H2,1H3,(H,36,39)/t30-,31-,33-/m0/s1
InChIKeySEOLXQHWWAZPIW-PHDGFQFKSA-N
MW608.78 g/mol
LogP4.90
Rot. Bonds9

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

methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (PubChem CID 146511512) has the molecular formula C33H41FN4O4S and a molecular weight of 608.78 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
PubChem CID146511512
Molecular FormulaC33H41FN4O4S
Molecular Weight608.78 g/mol
Exact Mass608.28
IUPAC Namemethyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIInChI=1S/C33H41FN4O4S/c1-42-32(39)36-31-7-3-6-30(31)33(22-35,25-4-2-5-26(34)18-25)24-14-16-37(17-15-24)19-23-20-38(21-23)27-8-10-28(11-9-27)43(40,41)29-12-13-29/h2,4-5,8-11,18,23-24,29-31H,3,6-7,12-17,19-21H2,1H3,(H,36,39)/t30-,31-,33-/m0/s1
InChIKeySEOLXQHWWAZPIW-PHDGFQFKSA-N
XLogP4.90
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (CID 146511512) is methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]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(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The InChIKey is SEOLXQHWWAZPIW-PHDGFQFKSA-N. The full InChI is InChI=1S/C33H41FN4O4S/c1-42-32(39)36-31-7-3-6-30(31)33(22-35,25-4-2-5-26(34)18-25)24-14-16-37(17-15-24)19-23-20-38(21-23)27-8-10-28(11-9-27)43(40,41)29-12-13-29/h2,4-5,8-11,18,23-24,29-31H,3,6-7,12-17,19-21H2,1H3,(H,36,39)/t30-,31-,33-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate has a molecular weight of 608.78 g/mol, XLogP of 4.90, 9 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-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).