(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one

C33H35F2N5O4 — CID 122600659

IUPAC(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCC(c5ccccn5)CC4)C3)cc2c1
InChIInChI=1S/C33H35F2N5O4/c1-43-26-8-9-29-24(16-26)17-30(37-29)32(42)39-20-25(19-38-13-10-23(11-14-38)28-7-2-3-12-36-28)40(31(41)21-39)18-22-5-4-6-27(15-22)44-33(34)35/h2-9,12,15-17,23,25,33,37H,10-11,13-14,18-21H2,1H3/t25-/m0/s1
InChIKeyAAEFWCAOXDAYPI-VWLOTQADSA-N
MW603.67 g/mol
LogP4.91
Rot. Bonds9

About (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one

(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one (PubChem CID 122600659) has the molecular formula C33H35F2N5O4 and a molecular weight of 603.67 g/mol. Its IUPAC name is (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one
PubChem CID122600659
Molecular FormulaC33H35F2N5O4
Molecular Weight603.67 g/mol
Exact Mass603.27
IUPAC Name(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCC(c5ccccn5)CC4)C3)cc2c1
InChIInChI=1S/C33H35F2N5O4/c1-43-26-8-9-29-24(16-26)17-30(37-29)32(42)39-20-25(19-38-13-10-23(11-14-38)28-7-2-3-12-36-28)40(31(41)21-39)18-22-5-4-6-27(15-22)44-33(34)35/h2-9,12,15-17,23,25,33,37H,10-11,13-14,18-21H2,1H3/t25-/m0/s1
InChIKeyAAEFWCAOXDAYPI-VWLOTQADSA-N
XLogP4.91
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one?
The IUPAC name of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one (CID 122600659) is (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCC(c5ccccn5)CC4)C3)cc2c1.
What is the InChIKey of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one?
The InChIKey is AAEFWCAOXDAYPI-VWLOTQADSA-N. The full InChI is InChI=1S/C33H35F2N5O4/c1-43-26-8-9-29-24(16-26)17-30(37-29)32(42)39-20-25(19-38-13-10-23(11-14-38)28-7-2-3-12-36-28)40(31(41)21-39)18-22-5-4-6-27(15-22)44-33(34)35/h2-9,12,15-17,23,25,33,37H,10-11,13-14,18-21H2,1H3/t25-/m0/s1.
What are the key properties of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one?
(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one has a molecular weight of 603.67 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one is sourced from PubChem (CID 122600659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).