1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide

C27H30F5N5O3S — CID 169218521

IUPAC1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
SMILESCO[C@H](c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(C)=O)CC3)cc2)cnc2sc(C)nc12)C(F)(F)F
InChIInChI=1S/C27H30F5N5O3S/c1-14-34-21-20(23(40-4)27(30,31)32)19(13-33-25(21)41-14)35-18-7-5-16(6-8-18)22(24(28)29)36(3)26(39)17-9-11-37(12-10-17)15(2)38/h5-8,13,17,22-24,35H,9-12H2,1-4H3/t22-,23+/m0/s1
InChIKeyIHEPZCMOVUDLAG-XZOQPEGZSA-N
MW599.63 g/mol
LogP6.02
Rot. Bonds8

About 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide

1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 169218521) has the molecular formula C27H30F5N5O3S and a molecular weight of 599.63 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
PubChem CID169218521
Molecular FormulaC27H30F5N5O3S
Molecular Weight599.63 g/mol
Exact Mass599.20
IUPAC Name1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
SMILESCO[C@H](c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(C)=O)CC3)cc2)cnc2sc(C)nc12)C(F)(F)F
InChIInChI=1S/C27H30F5N5O3S/c1-14-34-21-20(23(40-4)27(30,31)32)19(13-33-25(21)41-14)35-18-7-5-16(6-8-18)22(24(28)29)36(3)26(39)17-9-11-37(12-10-17)15(2)38/h5-8,13,17,22-24,35H,9-12H2,1-4H3/t22-,23+/m0/s1
InChIKeyIHEPZCMOVUDLAG-XZOQPEGZSA-N
XLogP6.02
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

US20230312601, Example 18
CID 169218506
US20230312601, Example 39
CID 169218516
US20230312601, Example 5
CID 169218562
US20230312601, Example 8
CID 169218587
US20230312601, Example 27
CID 169218588
US20230312601, Example 15
CID 169218590
US20230312601, Example 22
CID 169218593
US20230312601, Example 12
CID 169218594
US20230312601, Example 31
CID 169218600
US20230312601, Example 3
CID 169218613
US20230312601, Example 1
CID 169218639
US20230312601, Example 17
CID 169218505

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide (CID 169218521) is 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide is CO[C@H](c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(C)=O)CC3)cc2)cnc2sc(C)nc12)C(F)(F)F.
What is the InChIKey of 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is IHEPZCMOVUDLAG-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H30F5N5O3S/c1-14-34-21-20(23(40-4)27(30,31)32)19(13-33-25(21)41-14)35-18-7-5-16(6-8-18)22(24(28)29)36(3)26(39)17-9-11-37(12-10-17)15(2)38/h5-8,13,17,22-24,35H,9-12H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[2-methyl-7-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 169218521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).