N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

C26H25F6N5O2 — CID 22498939

IUPACN-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(OCC2CCCN2)(C(F)(F)F)C(F)(F)F)cc1)c1cccnc1NCc1ccncc1
InChIInChI=1S/C26H25F6N5O2/c27-25(28,29)24(26(30,31)32,39-16-20-3-1-11-34-20)18-5-7-19(8-6-18)37-23(38)21-4-2-12-35-22(21)36-15-17-9-13-33-14-10-17/h2,4-10,12-14,20,34H,1,3,11,15-16H2,(H,35,36)(H,37,38)
InChIKeyVFWSUKJFMJJWCC-UHFFFAOYSA-N
MW553.51 g/mol
LogP5.43
Rot. Bonds9

About N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 22498939) has the molecular formula C26H25F6N5O2 and a molecular weight of 553.51 g/mol. Its IUPAC name is N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
PubChem CID22498939
Molecular FormulaC26H25F6N5O2
Molecular Weight553.51 g/mol
Exact Mass553.19
IUPAC NameN-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(OCC2CCCN2)(C(F)(F)F)C(F)(F)F)cc1)c1cccnc1NCc1ccncc1
InChIInChI=1S/C26H25F6N5O2/c27-25(28,29)24(26(30,31)32,39-16-20-3-1-11-34-20)18-5-7-19(8-6-18)37-23(38)21-4-2-12-35-22(21)36-15-17-9-13-33-14-10-17/h2,4-10,12-14,20,34H,1,3,11,15-16H2,(H,35,36)(H,37,38)
InChIKeyVFWSUKJFMJJWCC-UHFFFAOYSA-N
XLogP5.43
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (CID 22498939) is N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is O=C(Nc1ccc(C(OCC2CCCN2)(C(F)(F)F)C(F)(F)F)cc1)c1cccnc1NCc1ccncc1.
What is the InChIKey of N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is VFWSUKJFMJJWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N5O2/c27-25(28,29)24(26(30,31)32,39-16-20-3-1-11-34-20)18-5-7-19(8-6-18)37-23(38)21-4-2-12-35-22(21)36-15-17-9-13-33-14-10-17/h2,4-10,12-14,20,34H,1,3,11,15-16H2,(H,35,36)(H,37,38).
What are the key properties of N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 553.51 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 22498939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).