6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C23H22F3N5O2 — CID 118195214

IUPAC6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CCC(N)C2)cn1
InChIInChI=1S/C23H22F3N5O2/c1-14-2-3-15(11-28-14)20-10-16(12-29-21(20)31-9-8-17(27)13-31)22(32)30-18-4-6-19(7-5-18)33-23(24,25)26/h2-7,10-12,17H,8-9,13,27H2,1H3,(H,30,32)
InChIKeyCDISOBVGWDRFLK-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.14
Rot. Bonds5

About 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195214) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195214
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CCC(N)C2)cn1
InChIInChI=1S/C23H22F3N5O2/c1-14-2-3-15(11-28-14)20-10-16(12-29-21(20)31-9-8-17(27)13-31)22(32)30-18-4-6-19(7-5-18)33-23(24,25)26/h2-7,10-12,17H,8-9,13,27H2,1H3,(H,30,32)
InChIKeyCDISOBVGWDRFLK-UHFFFAOYSA-N
XLogP4.14
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195214) is 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CCC(N)C2)cn1.
What is the InChIKey of 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is CDISOBVGWDRFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-14-2-3-15(11-28-14)20-10-16(12-29-21(20)31-9-8-17(27)13-31)22(32)30-18-4-6-19(7-5-18)33-23(24,25)26/h2-7,10-12,17H,8-9,13,27H2,1H3,(H,30,32).
What are the key properties of 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopyrrolidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).