2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C36H43F3N8O3 — CID 126644062

IUPAC2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1C[C@H](NC(=O)c2cc(-c3cnn(C)c3)cnc2N)[C@@H](OCc2ccc(-c3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C36H43F3N8O3/c1-44-21-32(43-35(49)30-15-28(17-41-34(30)40)29-18-42-45(2)19-29)33(22-44)50-23-24-3-5-25(6-4-24)26-7-8-27(31(16-26)36(37,38)39)20-47-11-9-46(10-12-47)13-14-48/h3-8,15-19,32-33,48H,9-14,20-23H2,1-2H3,(H2,40,41)(H,43,49)/t32-,33-/m0/s1
InChIKeyCIUOKZVYPLNDIW-LQJZCPKCSA-N
MW692.79 g/mol
LogP3.49
Rot. Bonds11

About 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644062) has the molecular formula C36H43F3N8O3 and a molecular weight of 692.79 g/mol. Its IUPAC name is 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644062
Molecular FormulaC36H43F3N8O3
Molecular Weight692.79 g/mol
Exact Mass692.34
IUPAC Name2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1C[C@H](NC(=O)c2cc(-c3cnn(C)c3)cnc2N)[C@@H](OCc2ccc(-c3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C36H43F3N8O3/c1-44-21-32(43-35(49)30-15-28(17-41-34(30)40)29-18-42-45(2)19-29)33(22-44)50-23-24-3-5-25(6-4-24)26-7-8-27(31(16-26)36(37,38)39)20-47-11-9-46(10-12-47)13-14-48/h3-8,15-19,32-33,48H,9-14,20-23H2,1-2H3,(H2,40,41)(H,43,49)/t32-,33-/m0/s1
InChIKeyCIUOKZVYPLNDIW-LQJZCPKCSA-N
XLogP3.49
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.79
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644062) is 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN1C[C@H](NC(=O)c2cc(-c3cnn(C)c3)cnc2N)[C@@H](OCc2ccc(-c3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is CIUOKZVYPLNDIW-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H43F3N8O3/c1-44-21-32(43-35(49)30-15-28(17-41-34(30)40)29-18-42-45(2)19-29)33(22-44)50-23-24-3-5-25(6-4-24)26-7-8-27(31(16-26)36(37,38)39)20-47-11-9-46(10-12-47)13-14-48/h3-8,15-19,32-33,48H,9-14,20-23H2,1-2H3,(H2,40,41)(H,43,49)/t32-,33-/m0/s1.
What are the key properties of 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 692.79 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).