(2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide

C25H24F7N3O3 — CID 174023070

IUPAC(2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1CC[C@H](C(=O)N[C@@H](c2cc(F)c(C(F)(F)F)cc2F)C2CC(O)C2)N1C(=O)c1ccnc(C(F)F)c1
InChIInChI=1S/C25H24F7N3O3/c1-11-2-3-20(35(11)24(38)12-4-5-33-19(8-12)22(28)29)23(37)34-21(13-6-14(36)7-13)15-9-18(27)16(10-17(15)26)25(30,31)32/h4-5,8-11,13-14,20-22,36H,2-3,6-7H2,1H3,(H,34,37)/t11-,13?,14?,20-,21-/m1/s1
InChIKeyMNJURMPCBFFFHJ-DAJRFIJISA-N
MW547.47 g/mol
LogP4.94
Rot. Bonds6

About (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide

(2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 174023070) has the molecular formula C25H24F7N3O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID174023070
Molecular FormulaC25H24F7N3O3
Molecular Weight547.47 g/mol
Exact Mass547.17
IUPAC Name(2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1CC[C@H](C(=O)N[C@@H](c2cc(F)c(C(F)(F)F)cc2F)C2CC(O)C2)N1C(=O)c1ccnc(C(F)F)c1
InChIInChI=1S/C25H24F7N3O3/c1-11-2-3-20(35(11)24(38)12-4-5-33-19(8-12)22(28)29)23(37)34-21(13-6-14(36)7-13)15-9-18(27)16(10-17(15)26)25(30,31)32/h4-5,8-11,13-14,20-22,36H,2-3,6-7H2,1H3,(H,34,37)/t11-,13?,14?,20-,21-/m1/s1
InChIKeyMNJURMPCBFFFHJ-DAJRFIJISA-N
XLogP4.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide (CID 174023070) is (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide is C[C@@H]1CC[C@H](C(=O)N[C@@H](c2cc(F)c(C(F)(F)F)cc2F)C2CC(O)C2)N1C(=O)c1ccnc(C(F)F)c1.
What is the InChIKey of (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is MNJURMPCBFFFHJ-DAJRFIJISA-N. The full InChI is InChI=1S/C25H24F7N3O3/c1-11-2-3-20(35(11)24(38)12-4-5-33-19(8-12)22(28)29)23(37)34-21(13-6-14(36)7-13)15-9-18(27)16(10-17(15)26)25(30,31)32/h4-5,8-11,13-14,20-22,36H,2-3,6-7H2,1H3,(H,34,37)/t11-,13?,14?,20-,21-/m1/s1.
What are the key properties of (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide?
(2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 547.47 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-[2-(difluoromethyl)pyridine-4-carbonyl]-N-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(3-hydroxycyclobutyl)methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174023070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).