1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide

C31H38F2N4O2S — CID 169218585

IUPAC1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
SMILESC=C=C(C)N1CCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnc4c(c3[C@H](C)OC)CC=C(C)S4)cc2)C(F)F)CC1
InChIInChI=1S/C31H38F2N4O2S/c1-7-19(2)37-16-14-23(15-17-37)31(38)36(5)28(29(32)33)22-9-11-24(12-10-22)35-26-18-34-30-25(13-8-20(3)40-30)27(26)21(4)39-6/h8-12,18,21,23,28-29,35H,1,13-17H2,2-6H3/t21-,28-/m0/s1
InChIKeyAALDFCCEBCYTQA-KMRXNPHXSA-N
MW568.73 g/mol
LogP7.25
Rot. Bonds9

About 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide

1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 169218585) has the molecular formula C31H38F2N4O2S and a molecular weight of 568.73 g/mol. Its IUPAC name is 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
PubChem CID169218585
Molecular FormulaC31H38F2N4O2S
Molecular Weight568.73 g/mol
Exact Mass568.27
IUPAC Name1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
SMILESC=C=C(C)N1CCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnc4c(c3[C@H](C)OC)CC=C(C)S4)cc2)C(F)F)CC1
InChIInChI=1S/C31H38F2N4O2S/c1-7-19(2)37-16-14-23(15-17-37)31(38)36(5)28(29(32)33)22-9-11-24(12-10-22)35-26-18-34-30-25(13-8-20(3)40-30)27(26)21(4)39-6/h8-12,18,21,23,28-29,35H,1,13-17H2,2-6H3/t21-,28-/m0/s1
InChIKeyAALDFCCEBCYTQA-KMRXNPHXSA-N
XLogP7.25
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 169218506
N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium
CID 169218640
N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
CID 169218544
1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 163259824
N-[1-[4-[[7-(2,2-difluoro-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 170164333
N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 169218595
1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
CID 163259893
1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide
CID 175449297
N-[(1R)-1-[6-[[4-(1-methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]amino]-3-pyridinyl]-2,2-dimethylpropyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 176625243
CID 169218575
CID 169218575
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 163260627
1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
CID 163260586

Frequently Asked Questions

What is the IUPAC name of 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide (CID 169218585) is 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide is C=C=C(C)N1CCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnc4c(c3[C@H](C)OC)CC=C(C)S4)cc2)C(F)F)CC1.
What is the InChIKey of 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is AALDFCCEBCYTQA-KMRXNPHXSA-N. The full InChI is InChI=1S/C31H38F2N4O2S/c1-7-19(2)37-16-14-23(15-17-37)31(38)36(5)28(29(32)33)22-9-11-24(12-10-22)35-26-18-34-30-25(13-8-20(3)40-30)27(26)21(4)39-6/h8-12,18,21,23,28-29,35H,1,13-17H2,2-6H3/t21-,28-/m0/s1.
What are the key properties of 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 568.73 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 169218585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).