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

C38H52F2N6O3 — CID 146511555

IUPACmethyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(OC)CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1
InChIInChI=1S/C38H52F2N6O3/c1-43(2)22-31-27(21-41)12-13-34(35(31)40)46-24-37(25-46,49-4)23-45-18-14-28(15-19-45)38(26-44-16-7-17-44,29-8-5-9-30(39)20-29)32-10-6-11-33(32)42-36(47)48-3/h5,8-9,12-13,20,28,32-33H,6-7,10-11,14-19,22-26H2,1-4H3,(H,42,47)/t32-,33-,38?/m0/s1
InChIKeyAMNPJODTFBHODC-CVWKDASFSA-N
MW678.87 g/mol
LogP4.98
Rot. Bonds12

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

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 146511555) has the molecular formula C38H52F2N6O3 and a molecular weight of 678.87 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
PubChem CID146511555
Molecular FormulaC38H52F2N6O3
Molecular Weight678.87 g/mol
Exact Mass678.41
IUPAC Namemethyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(OC)CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1
InChIInChI=1S/C38H52F2N6O3/c1-43(2)22-31-27(21-41)12-13-34(35(31)40)46-24-37(25-46,49-4)23-45-18-14-28(15-19-45)38(26-44-16-7-17-44,29-8-5-9-30(39)20-29)32-10-6-11-33(32)42-36(47)48-3/h5,8-9,12-13,20,28,32-33H,6-7,10-11,14-19,22-26H2,1-4H3,(H,42,47)/t32-,33-,38?/m0/s1
InChIKeyAMNPJODTFBHODC-CVWKDASFSA-N
XLogP4.98
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 146511555) is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(OC)CN(c3ccc(C#N)c(CN(C)C)c3F)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The InChIKey is AMNPJODTFBHODC-CVWKDASFSA-N. The full InChI is InChI=1S/C38H52F2N6O3/c1-43(2)22-31-27(21-41)12-13-34(35(31)40)46-24-37(25-46,49-4)23-45-18-14-28(15-19-45)38(26-44-16-7-17-44,29-8-5-9-30(39)20-29)32-10-6-11-33(32)42-36(47)48-3/h5,8-9,12-13,20,28,32-33H,6-7,10-11,14-19,22-26H2,1-4H3,(H,42,47)/t32-,33-,38?/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 678.87 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(dimethylamino)methyl]-2-fluorophenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).