6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide

C23H22ClF2N5O2 — CID 46219110

IUPAC6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)c(Cl)c2)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C23H22ClF2N5O2/c24-19-10-17(1-2-21(19)31-3-5-33-6-4-31)30-22-11-20(18(13-29-22)23(27)32)28-12-14-7-15(25)9-16(26)8-14/h1-2,7-11,13H,3-6,12H2,(H2,27,32)(H2,28,29,30)
InChIKeySMFCKMRZZOWDLK-UHFFFAOYSA-N
MW473.91 g/mol
LogP4.30
Rot. Bonds7

About 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide

6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide (PubChem CID 46219110) has the molecular formula C23H22ClF2N5O2 and a molecular weight of 473.91 g/mol. Its IUPAC name is 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide
PubChem CID46219110
Molecular FormulaC23H22ClF2N5O2
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)c(Cl)c2)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C23H22ClF2N5O2/c24-19-10-17(1-2-21(19)31-3-5-33-6-4-31)30-22-11-20(18(13-29-22)23(27)32)28-12-14-7-15(25)9-16(26)8-14/h1-2,7-11,13H,3-6,12H2,(H2,27,32)(H2,28,29,30)
InChIKeySMFCKMRZZOWDLK-UHFFFAOYSA-N
XLogP4.30
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide (CID 46219110) is 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)c(Cl)c2)cc1NCc1cc(F)cc(F)c1.
What is the InChIKey of 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide?
The InChIKey is SMFCKMRZZOWDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2/c24-19-10-17(1-2-21(19)31-3-5-33-6-4-31)30-22-11-20(18(13-29-22)23(27)32)28-12-14-7-15(25)9-16(26)8-14/h1-2,7-11,13H,3-6,12H2,(H2,27,32)(H2,28,29,30).
What are the key properties of 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide?
6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 473.91 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-morpholin-4-ylanilino)-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 46219110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).