2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C29H31F3N4O3S — CID 121336073

IUPAC2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5(F)F)cc4C(F)C3)cc2)s1
InChIInChI=1S/C29H31F3N4O3S/c1-16(33-27(38)26-17(2)34-28(40-26)35-18(3)37)20-6-4-19(5-7-20)12-36-13-21-8-9-23(10-24(21)25(30)14-36)39-15-22-11-29(22,31)32/h4-10,16,22,25H,11-15H2,1-3H3,(H,33,38)(H,34,35,37)/t16-,22?,25?/m0/s1
InChIKeyOYXMXJZDUSRCMR-FPXRNPNWSA-N
MW572.65 g/mol
LogP5.96
Rot. Bonds9

About 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 121336073) has the molecular formula C29H31F3N4O3S and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID121336073
Molecular FormulaC29H31F3N4O3S
Molecular Weight572.65 g/mol
Exact Mass572.21
IUPAC Name2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5(F)F)cc4C(F)C3)cc2)s1
InChIInChI=1S/C29H31F3N4O3S/c1-16(33-27(38)26-17(2)34-28(40-26)35-18(3)37)20-6-4-19(5-7-20)12-36-13-21-8-9-23(10-24(21)25(30)14-36)39-15-22-11-29(22,31)32/h4-10,16,22,25H,11-15H2,1-3H3,(H,33,38)(H,34,35,37)/t16-,22?,25?/m0/s1
InChIKeyOYXMXJZDUSRCMR-FPXRNPNWSA-N
XLogP5.96
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 121336073) is 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5(F)F)cc4C(F)C3)cc2)s1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is OYXMXJZDUSRCMR-FPXRNPNWSA-N. The full InChI is InChI=1S/C29H31F3N4O3S/c1-16(33-27(38)26-17(2)34-28(40-26)35-18(3)37)20-6-4-19(5-7-20)12-36-13-21-8-9-23(10-24(21)25(30)14-36)39-15-22-11-29(22,31)32/h4-10,16,22,25H,11-15H2,1-3H3,(H,33,38)(H,34,35,37)/t16-,22?,25?/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).