6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C23H22F3N5O2 — CID 118195239

IUPAC6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCNC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1
InChIInChI=1S/C23H22F3N5O2/c1-27-18-8-10-31(14-18)21-20(15-3-2-9-28-12-15)11-16(13-29-21)22(32)30-17-4-6-19(7-5-17)33-23(24,25)26/h2-7,9,11-13,18,27H,8,10,14H2,1H3,(H,30,32)
InChIKeyINABTXFNRNUCJX-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.09
Rot. Bonds6

About 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195239) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195239
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCNC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1
InChIInChI=1S/C23H22F3N5O2/c1-27-18-8-10-31(14-18)21-20(15-3-2-9-28-12-15)11-16(13-29-21)22(32)30-17-4-6-19(7-5-17)33-23(24,25)26/h2-7,9,11-13,18,27H,8,10,14H2,1H3,(H,30,32)
InChIKeyINABTXFNRNUCJX-UHFFFAOYSA-N
XLogP4.09
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195239) is 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CNC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1.
What is the InChIKey of 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is INABTXFNRNUCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-27-18-8-10-31(14-18)21-20(15-3-2-9-28-12-15)11-16(13-29-21)22(32)30-17-4-6-19(7-5-17)33-23(24,25)26/h2-7,9,11-13,18,27H,8,10,14H2,1H3,(H,30,32).
What are the key properties of 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).