3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide

C29H25F6N5O3 — CID 139452052

IUPAC3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide
SMILESNc1ccc(CCC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC[C@@H]5C(F)(F)F)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H25F6N5O3/c30-28(31,32)21-12-18(22-6-5-17(14-37-22)27(42)40-9-1-2-23(40)29(33,34)35)10-19-11-20(43-26(19)21)15-39-25(41)8-4-16-3-7-24(36)38-13-16/h3,5-7,10-14,23H,1-2,4,8-9,15H2,(H2,36,38)(H,39,41)/t23-/m1/s1
InChIKeyNNTNIFYTKSTUHB-HSZRJFAPSA-N
MW605.54 g/mol
LogP5.91
Rot. Bonds7

About 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide

3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 139452052) has the molecular formula C29H25F6N5O3 and a molecular weight of 605.54 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide
PubChem CID139452052
Molecular FormulaC29H25F6N5O3
Molecular Weight605.54 g/mol
Exact Mass605.19
IUPAC Name3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide
SMILESNc1ccc(CCC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC[C@@H]5C(F)(F)F)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H25F6N5O3/c30-28(31,32)21-12-18(22-6-5-17(14-37-22)27(42)40-9-1-2-23(40)29(33,34)35)10-19-11-20(43-26(19)21)15-39-25(41)8-4-16-3-7-24(36)38-13-16/h3,5-7,10-14,23H,1-2,4,8-9,15H2,(H2,36,38)(H,39,41)/t23-/m1/s1
InChIKeyNNTNIFYTKSTUHB-HSZRJFAPSA-N
XLogP5.91
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide with MolForge

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Related Compounds

3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide
CID 123870429
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764130
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764350
6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid
CID 144770868
4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid
CID 151905437
(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde
CID 144770725
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
CID 158347806
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123622260
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
CID 144770591
6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 149284739
3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123481666
3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123525221

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide (CID 139452052) is 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide is Nc1ccc(CCC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC[C@@H]5C(F)(F)F)cn4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide?
The InChIKey is NNTNIFYTKSTUHB-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H25F6N5O3/c30-28(31,32)21-12-18(22-6-5-17(14-37-22)27(42)40-9-1-2-23(40)29(33,34)35)10-19-11-20(43-26(19)21)15-39-25(41)8-4-16-3-7-24(36)38-13-16/h3,5-7,10-14,23H,1-2,4,8-9,15H2,(H2,36,38)(H,39,41)/t23-/m1/s1.
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide?
3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 605.54 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 139452052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).