(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide

C26H24F6N6O2 — CID 165139635

IUPAC(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1n[nH]nc1C(F)(F)F
InChIInChI=1S/C26H24F6N6O2/c27-17-8-20(38(13-17)21(39)9-19-23(26(30,31)32)36-37-35-19)24(40)34-22(14-4-2-1-3-5-14)18-7-6-15(12-33-18)16-10-25(28,29)11-16/h1-7,12,16-17,20,22H,8-11,13H2,(H,34,40)(H,35,36,37)/t17-,20+,22+/m1/s1
InChIKeyPNSRPDUUQNJHQA-AGHHOFFYSA-N
MW566.51 g/mol
LogP4.12
Rot. Bonds7

About (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139635) has the molecular formula C26H24F6N6O2 and a molecular weight of 566.51 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID165139635
Molecular FormulaC26H24F6N6O2
Molecular Weight566.51 g/mol
Exact Mass566.19
IUPAC Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1n[nH]nc1C(F)(F)F
InChIInChI=1S/C26H24F6N6O2/c27-17-8-20(38(13-17)21(39)9-19-23(26(30,31)32)36-37-35-19)24(40)34-22(14-4-2-1-3-5-14)18-7-6-15(12-33-18)16-10-25(28,29)11-16/h1-7,12,16-17,20,22H,8-11,13H2,(H,34,40)(H,35,36,37)/t17-,20+,22+/m1/s1
InChIKeyPNSRPDUUQNJHQA-AGHHOFFYSA-N
XLogP4.12
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S,11S)-11-[[(2R)-3-methyl-2-pyridin-2-ylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 44310015
N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
CID 155791938
(5S)-5-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
CID 16190975
4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71459091
(3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 155557664
1-(2-{(2S,4R)-4-Fluoro-2-[(1R,2S)-2-(2-fluoro-phenyl)-cyclopropylcarbamoyl]-pyrrolidin-1-yl}-2-oxo-ethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid amide
CID 72944904
US10344025, Example 131
CID 118640331
US10344025, Example 90
CID 118640544
US10344025, Example 456
CID 118640805
US10344025, Example 458
CID 118640807
5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802814
(2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138325

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide (CID 165139635) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1n[nH]nc1C(F)(F)F.
What is the InChIKey of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is PNSRPDUUQNJHQA-AGHHOFFYSA-N. The full InChI is InChI=1S/C26H24F6N6O2/c27-17-8-20(38(13-17)21(39)9-19-23(26(30,31)32)36-37-35-19)24(40)34-22(14-4-2-1-3-5-14)18-7-6-15(12-33-18)16-10-25(28,29)11-16/h1-7,12,16-17,20,22H,8-11,13H2,(H,34,40)(H,35,36,37)/t17-,20+,22+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 566.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).