N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C30H35F3N4O2 — CID 143453650

IUPACN-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1)NC=C1CN(C2CCOC2)C[C@@H]1CC1CCc2cccnc21
InChIInChI=1S/C30H35F3N4O2/c31-30(32,33)26-6-5-20-7-10-36(15-24(20)13-26)18-28(38)35-14-25-17-37(27-8-11-39-19-27)16-23(25)12-22-4-3-21-2-1-9-34-29(21)22/h1-2,5-6,9,13-14,22-23,27H,3-4,7-8,10-12,15-19H2,(H,35,38)/t22?,23-,27?/m0/s1
InChIKeyLUBKSFGJFNNNLP-CPXZFZLSSA-N
MW540.63 g/mol
LogP4.30
Rot. Bonds6

About N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 143453650) has the molecular formula C30H35F3N4O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID143453650
Molecular FormulaC30H35F3N4O2
Molecular Weight540.63 g/mol
Exact Mass540.27
IUPAC NameN-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1)NC=C1CN(C2CCOC2)C[C@@H]1CC1CCc2cccnc21
InChIInChI=1S/C30H35F3N4O2/c31-30(32,33)26-6-5-20-7-10-36(15-24(20)13-26)18-28(38)35-14-25-17-37(27-8-11-39-19-27)16-23(25)12-22-4-3-21-2-1-9-34-29(21)22/h1-2,5-6,9,13-14,22-23,27H,3-4,7-8,10-12,15-19H2,(H,35,38)/t22?,23-,27?/m0/s1
InChIKeyLUBKSFGJFNNNLP-CPXZFZLSSA-N
XLogP4.30
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 143453650) is N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is O=C(CN1CCc2ccc(C(F)(F)F)cc2C1)NC=C1CN(C2CCOC2)C[C@@H]1CC1CCc2cccnc21.
What is the InChIKey of N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is LUBKSFGJFNNNLP-CPXZFZLSSA-N. The full InChI is InChI=1S/C30H35F3N4O2/c31-30(32,33)26-6-5-20-7-10-36(15-24(20)13-26)18-28(38)35-14-25-17-37(27-8-11-39-19-27)16-23(25)12-22-4-3-21-2-1-9-34-29(21)22/h1-2,5-6,9,13-14,22-23,27H,3-4,7-8,10-12,15-19H2,(H,35,38)/t22?,23-,27?/m0/s1.
What are the key properties of N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 540.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-ylidene]methyl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 143453650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).