4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile

C26H25ClFN7O — CID 69258307

IUPAC4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
SMILESCc1nn(C)c(N2CCOCC2)c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C26H25ClFN7O/c1-16-21(26(34(2)33-16)35-7-9-36-10-8-35)15-30-18-4-6-24-20(11-18)25(17(13-29)14-31-24)32-19-3-5-23(28)22(27)12-19/h3-6,11-12,14,30H,7-10,15H2,1-2H3,(H,31,32)
InChIKeyNTCHDVOOGWWEJX-UHFFFAOYSA-N
MW505.99 g/mol
LogP5.13
Rot. Bonds6

About 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 69258307) has the molecular formula C26H25ClFN7O and a molecular weight of 505.99 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
PubChem CID69258307
Molecular FormulaC26H25ClFN7O
Molecular Weight505.99 g/mol
Exact Mass505.18
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
SMILESCc1nn(C)c(N2CCOCC2)c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C26H25ClFN7O/c1-16-21(26(34(2)33-16)35-7-9-36-10-8-35)15-30-18-4-6-24-20(11-18)25(17(13-29)14-31-24)32-19-3-5-23(28)22(27)12-19/h3-6,11-12,14,30H,7-10,15H2,1-2H3,(H,31,32)
InChIKeyNTCHDVOOGWWEJX-UHFFFAOYSA-N
XLogP5.13
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile (CID 69258307) is 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile is Cc1nn(C)c(N2CCOCC2)c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is NTCHDVOOGWWEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7O/c1-16-21(26(34(2)33-16)35-7-9-36-10-8-35)15-30-18-4-6-24-20(11-18)25(17(13-29)14-31-24)32-19-3-5-23(28)22(27)12-19/h3-6,11-12,14,30H,7-10,15H2,1-2H3,(H,31,32).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 505.99 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 69258307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).