N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide

C27H31F5N4O2S — CID 142589851

IUPACN-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
SMILESCc1cc(SC(F)F)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIInChI=1S/C27H31F5N4O2S/c1-15-12-22(39-26(28)29)20(24(37)34-15)13-33-25(38)23-17(3)36(21-7-5-4-6-19(21)23)16(2)18-8-10-35(11-9-18)14-27(30,31)32/h4-7,12,16,18,26H,8-11,13-14H2,1-3H3,(H,33,38)(H,34,37)/t16-/m1/s1
InChIKeyFCXYYNVDDFHNIU-MRXNPFEDSA-N
MW570.63 g/mol
LogP6.03
Rot. Bonds8

About N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide

N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide (PubChem CID 142589851) has the molecular formula C27H31F5N4O2S and a molecular weight of 570.63 g/mol. Its IUPAC name is N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
PubChem CID142589851
Molecular FormulaC27H31F5N4O2S
Molecular Weight570.63 g/mol
Exact Mass570.21
IUPAC NameN-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
SMILESCc1cc(SC(F)F)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIInChI=1S/C27H31F5N4O2S/c1-15-12-22(39-26(28)29)20(24(37)34-15)13-33-25(38)23-17(3)36(21-7-5-4-6-19(21)23)16(2)18-8-10-35(11-9-18)14-27(30,31)32/h4-7,12,16,18,26H,8-11,13-14H2,1-3H3,(H,33,38)(H,34,37)/t16-/m1/s1
InChIKeyFCXYYNVDDFHNIU-MRXNPFEDSA-N
XLogP6.03
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide?
The IUPAC name of N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide (CID 142589851) is N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide?
The canonical SMILES for N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide is Cc1cc(SC(F)F)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1.
What is the InChIKey of N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide?
The InChIKey is FCXYYNVDDFHNIU-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31F5N4O2S/c1-15-12-22(39-26(28)29)20(24(37)34-15)13-33-25(38)23-17(3)36(21-7-5-4-6-19(21)23)16(2)18-8-10-35(11-9-18)14-27(30,31)32/h4-7,12,16,18,26H,8-11,13-14H2,1-3H3,(H,33,38)(H,34,37)/t16-/m1/s1.
What are the key properties of N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide?
N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 142589851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).