(3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide

C26H29F3N4O — CID 172512624

IUPAC(3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide
SMILESCC(C)(c1ccccn1)N1CC[C@@](CCc2ccc(C#N)cc2)(C(=O)NC2(C(F)(F)F)CC2)C1
InChIInChI=1S/C26H29F3N4O/c1-23(2,21-5-3-4-15-31-21)33-16-14-24(18-33,11-10-19-6-8-20(17-30)9-7-19)22(34)32-25(12-13-25)26(27,28)29/h3-9,15H,10-14,16,18H2,1-2H3,(H,32,34)/t24-/m1/s1
InChIKeyIDULAKRBMSCHDD-XMMPIXPASA-N
MW470.54 g/mol
LogP4.72
Rot. Bonds7

About (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide

(3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide (PubChem CID 172512624) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide
PubChem CID172512624
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Name(3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide
SMILESCC(C)(c1ccccn1)N1CC[C@@](CCc2ccc(C#N)cc2)(C(=O)NC2(C(F)(F)F)CC2)C1
InChIInChI=1S/C26H29F3N4O/c1-23(2,21-5-3-4-15-31-21)33-16-14-24(18-33,11-10-19-6-8-20(17-30)9-7-19)22(34)32-25(12-13-25)26(27,28)29/h3-9,15H,10-14,16,18H2,1-2H3,(H,32,34)/t24-/m1/s1
InChIKeyIDULAKRBMSCHDD-XMMPIXPASA-N
XLogP4.72
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide (CID 172512624) is (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide is CC(C)(c1ccccn1)N1CC[C@@](CCc2ccc(C#N)cc2)(C(=O)NC2(C(F)(F)F)CC2)C1.
What is the InChIKey of (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide?
The InChIKey is IDULAKRBMSCHDD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29F3N4O/c1-23(2,21-5-3-4-15-31-21)33-16-14-24(18-33,11-10-19-6-8-20(17-30)9-7-19)22(34)32-25(12-13-25)26(27,28)29/h3-9,15H,10-14,16,18H2,1-2H3,(H,32,34)/t24-/m1/s1.
What are the key properties of (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide?
(3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 172512624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).