N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide

C30H35F3N4O3S — CID 59150548

IUPACN-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1=O)NC1CN(C2CCCOCC2)C[C@@H]1SC1CCc2cccnc21
InChIInChI=1S/C30H35F3N4O3S/c31-30(32,33)21-7-5-19-9-12-36(29(39)23(19)15-21)18-27(38)35-24-16-37(22-4-2-13-40-14-10-22)17-26(24)41-25-8-6-20-3-1-11-34-28(20)25/h1,3,5,7,11,15,22,24-26H,2,4,6,8-10,12-14,16-18H2,(H,35,38)/t22?,24?,25?,26-/m0/s1
InChIKeyFZHOBZJPNZOMRV-WSXXUSQGSA-N
MW588.70 g/mol
LogP4.26
Rot. Bonds6

About N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide

N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide (PubChem CID 59150548) has the molecular formula C30H35F3N4O3S and a molecular weight of 588.70 g/mol. Its IUPAC name is N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide
PubChem CID59150548
Molecular FormulaC30H35F3N4O3S
Molecular Weight588.70 g/mol
Exact Mass588.24
IUPAC NameN-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1=O)NC1CN(C2CCCOCC2)C[C@@H]1SC1CCc2cccnc21
InChIInChI=1S/C30H35F3N4O3S/c31-30(32,33)21-7-5-19-9-12-36(29(39)23(19)15-21)18-27(38)35-24-16-37(22-4-2-13-40-14-10-22)17-26(24)41-25-8-6-20-3-1-11-34-28(20)25/h1,3,5,7,11,15,22,24-26H,2,4,6,8-10,12-14,16-18H2,(H,35,38)/t22?,24?,25?,26-/m0/s1
InChIKeyFZHOBZJPNZOMRV-WSXXUSQGSA-N
XLogP4.26
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide?
The IUPAC name of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide (CID 59150548) is N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide is O=C(CN1CCc2ccc(C(F)(F)F)cc2C1=O)NC1CN(C2CCCOCC2)C[C@@H]1SC1CCc2cccnc21.
What is the InChIKey of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide?
The InChIKey is FZHOBZJPNZOMRV-WSXXUSQGSA-N. The full InChI is InChI=1S/C30H35F3N4O3S/c31-30(32,33)21-7-5-19-9-12-36(29(39)23(19)15-21)18-27(38)35-24-16-37(22-4-2-13-40-14-10-22)17-26(24)41-25-8-6-20-3-1-11-34-28(20)25/h1,3,5,7,11,15,22,24-26H,2,4,6,8-10,12-14,16-18H2,(H,35,38)/t22?,24?,25?,26-/m0/s1.
What are the key properties of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide?
N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide has a molecular weight of 588.70 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide is sourced from PubChem (CID 59150548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).