[3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone

C29H22F6N4O — CID 87395059

IUPAC[3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone
SMILESNc1ccc(-c2cc(C(=O)C3CNCC3c3cccnc3)ccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H22F6N4O/c30-28(31,32)20-8-19(9-21(11-20)29(33,34)35)22-5-3-16(10-23(22)18-4-6-26(36)39-13-18)27(40)25-15-38-14-24(25)17-2-1-7-37-12-17/h1-13,24-25,38H,14-15H2,(H2,36,39)
InChIKeyWYRLFIIRBXKKML-UHFFFAOYSA-N
MW556.51 g/mol
LogP6.62
Rot. Bonds5

About [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone

[3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone (PubChem CID 87395059) has the molecular formula C29H22F6N4O and a molecular weight of 556.51 g/mol. Its IUPAC name is [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name[3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone
PubChem CID87395059
Molecular FormulaC29H22F6N4O
Molecular Weight556.51 g/mol
Exact Mass556.17
IUPAC Name[3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone
SMILESNc1ccc(-c2cc(C(=O)C3CNCC3c3cccnc3)ccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H22F6N4O/c30-28(31,32)20-8-19(9-21(11-20)29(33,34)35)22-5-3-16(10-23(22)18-4-6-26(36)39-13-18)27(40)25-15-38-14-24(25)17-2-1-7-37-12-17/h1-13,24-25,38H,14-15H2,(H2,36,39)
InChIKeyWYRLFIIRBXKKML-UHFFFAOYSA-N
XLogP6.62
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone?
The IUPAC name of [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone (CID 87395059) is [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone.
What is the SMILES notation for [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone?
The canonical SMILES for [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone is Nc1ccc(-c2cc(C(=O)C3CNCC3c3cccnc3)ccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone?
The InChIKey is WYRLFIIRBXKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N4O/c30-28(31,32)20-8-19(9-21(11-20)29(33,34)35)22-5-3-16(10-23(22)18-4-6-26(36)39-13-18)27(40)25-15-38-14-24(25)17-2-1-7-37-12-17/h1-13,24-25,38H,14-15H2,(H2,36,39).
What are the key properties of [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone?
[3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone has a molecular weight of 556.51 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 87395059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).