2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

C27H29F5N6O2 — CID 150839335

IUPAC2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)c1cccnc1NCc1ccnc(NCCCN2CCOCC2)c1
InChIInChI=1S/C27H29F5N6O2/c28-26(29,27(30,31)32)20-4-6-21(7-5-20)37-25(39)22-3-1-9-35-24(22)36-18-19-8-11-34-23(17-19)33-10-2-12-38-13-15-40-16-14-38/h1,3-9,11,17H,2,10,12-16,18H2,(H,33,34)(H,35,36)(H,37,39)
InChIKeyKNQOCZLRQSWUDI-UHFFFAOYSA-N
MW564.56 g/mol
LogP5.13
Rot. Bonds11

About 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (PubChem CID 150839335) has the molecular formula C27H29F5N6O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
PubChem CID150839335
Molecular FormulaC27H29F5N6O2
Molecular Weight564.56 g/mol
Exact Mass564.23
IUPAC Name2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)c1cccnc1NCc1ccnc(NCCCN2CCOCC2)c1
InChIInChI=1S/C27H29F5N6O2/c28-26(29,27(30,31)32)20-4-6-21(7-5-20)37-25(39)22-3-1-9-35-24(22)36-18-19-8-11-34-23(17-19)33-10-2-12-38-13-15-40-16-14-38/h1,3-9,11,17H,2,10,12-16,18H2,(H,33,34)(H,35,36)(H,37,39)
InChIKeyKNQOCZLRQSWUDI-UHFFFAOYSA-N
XLogP5.13
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (CID 150839335) is 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)c1cccnc1NCc1ccnc(NCCCN2CCOCC2)c1.
What is the InChIKey of 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is KNQOCZLRQSWUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5N6O2/c28-26(29,27(30,31)32)20-4-6-21(7-5-20)37-25(39)22-3-1-9-35-24(22)36-18-19-8-11-34-23(17-19)33-10-2-12-38-13-15-40-16-14-38/h1,3-9,11,17H,2,10,12-16,18H2,(H,33,34)(H,35,36)(H,37,39).
What are the key properties of 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 564.56 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 150839335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).