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

C30H37F3N4O3 — CID 59150694

IUPACN-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1)NC1CN(C2CCCOCC2)C[C@@H]1OC1CCc2cccnc21
InChIInChI=1S/C30H37F3N4O3/c31-30(32,33)23-7-5-20-9-12-36(16-22(20)15-23)19-28(38)35-25-17-37(24-4-2-13-39-14-10-24)18-27(25)40-26-8-6-21-3-1-11-34-29(21)26/h1,3,5,7,11,15,24-27H,2,4,6,8-10,12-14,16-19H2,(H,35,38)/t24?,25?,26?,27-/m0/s1
InChIKeyPTJRVXLJBMRRAY-GVHAAITQSA-N
MW558.65 g/mol
LogP3.90
Rot. Bonds6

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

N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 59150694) has the molecular formula C30H37F3N4O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID59150694
Molecular FormulaC30H37F3N4O3
Molecular Weight558.65 g/mol
Exact Mass558.28
IUPAC NameN-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1)NC1CN(C2CCCOCC2)C[C@@H]1OC1CCc2cccnc21
InChIInChI=1S/C30H37F3N4O3/c31-30(32,33)23-7-5-20-9-12-36(16-22(20)15-23)19-28(38)35-25-17-37(24-4-2-13-39-14-10-24)18-27(25)40-26-8-6-21-3-1-11-34-29(21)26/h1,3,5,7,11,15,24-27H,2,4,6,8-10,12-14,16-19H2,(H,35,38)/t24?,25?,26?,27-/m0/s1
InChIKeyPTJRVXLJBMRRAY-GVHAAITQSA-N
XLogP3.90
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 53.90
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-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 59150694) is N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is O=C(CN1CCc2ccc(C(F)(F)F)cc2C1)NC1CN(C2CCCOCC2)C[C@@H]1OC1CCc2cccnc21.
What is the InChIKey of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is PTJRVXLJBMRRAY-GVHAAITQSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c31-30(32,33)23-7-5-20-9-12-36(16-22(20)15-23)19-28(38)35-25-17-37(24-4-2-13-39-14-10-24)18-27(25)40-26-8-6-21-3-1-11-34-29(21)26/h1,3,5,7,11,15,24-27H,2,4,6,8-10,12-14,16-19H2,(H,35,38)/t24?,25?,26?,27-/m0/s1.
What are the key properties of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 558.65 g/mol, XLogP of 3.90, 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-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 59150694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).