3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide

C28H25F3N6O — CID 139426148

IUPAC3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCn1cc(-c2ccc(NC(=O)C(CNC[C@@H](c3ccc(C#N)cc3)C(F)(F)F)c3ccccc3)nc2)cn1
InChIInChI=1S/C28H25F3N6O/c1-37-18-23(15-35-37)22-11-12-26(34-14-22)36-27(38)24(20-5-3-2-4-6-20)16-33-17-25(28(29,30)31)21-9-7-19(13-32)8-10-21/h2-12,14-15,18,24-25,33H,16-17H2,1H3,(H,34,36,38)/t24?,25-/m0/s1
InChIKeyDUBPEFZZCBAVNN-BBMPLOMVSA-N
MW518.54 g/mol
LogP5.01
Rot. Bonds9

About 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide

3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide (PubChem CID 139426148) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
PubChem CID139426148
Molecular FormulaC28H25F3N6O
Molecular Weight518.54 g/mol
Exact Mass518.20
IUPAC Name3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCn1cc(-c2ccc(NC(=O)C(CNC[C@@H](c3ccc(C#N)cc3)C(F)(F)F)c3ccccc3)nc2)cn1
InChIInChI=1S/C28H25F3N6O/c1-37-18-23(15-35-37)22-11-12-26(34-14-22)36-27(38)24(20-5-3-2-4-6-20)16-33-17-25(28(29,30)31)21-9-7-19(13-32)8-10-21/h2-12,14-15,18,24-25,33H,16-17H2,1H3,(H,34,36,38)/t24?,25-/m0/s1
InChIKeyDUBPEFZZCBAVNN-BBMPLOMVSA-N
XLogP5.01
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426172
3-[2-(4-cyanopyrazol-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426075
N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenyl-3-[[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]amino]propanamide
CID 175626041
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426138
3-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426223
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(1-methyltriazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426045
3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 175625191
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide
CID 139425924
5-(4-cyanophenyl)-2-(3-methylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]pentanamide
CID 158240916
2-(4-cyanophenyl)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 139426165
3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide
CID 175624730
2-[2-(4-cyanophenyl)ethylamino]-2-(4-methylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 155597287

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
The IUPAC name of 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide (CID 139426148) is 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide.
What is the SMILES notation for 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
The canonical SMILES for 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide is Cn1cc(-c2ccc(NC(=O)C(CNC[C@@H](c3ccc(C#N)cc3)C(F)(F)F)c3ccccc3)nc2)cn1.
What is the InChIKey of 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
The InChIKey is DUBPEFZZCBAVNN-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H25F3N6O/c1-37-18-23(15-35-37)22-11-12-26(34-14-22)36-27(38)24(20-5-3-2-4-6-20)16-33-17-25(28(29,30)31)21-9-7-19(13-32)8-10-21/h2-12,14-15,18,24-25,33H,16-17H2,1H3,(H,34,36,38)/t24?,25-/m0/s1.
What are the key properties of 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide has a molecular weight of 518.54 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide is sourced from PubChem (CID 139426148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).