6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide

C22H23F3N6O — CID 129192227

IUPAC6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
SMILESCN[C@@H]1C(Nc2nc(Nc3cnc4ccccc4c3)c(C(N)=O)cc2F)CCCC1(F)F
InChIInChI=1S/C22H23F3N6O/c1-27-18-17(7-4-8-22(18,24)25)30-21-15(23)10-14(19(26)32)20(31-21)29-13-9-12-5-2-3-6-16(12)28-11-13/h2-3,5-6,9-11,17-18,27H,4,7-8H2,1H3,(H2,26,32)(H2,29,30,31)/t17?,18-/m1/s1
InChIKeyGRLZHOMSEXUKRB-QRWMCTBCSA-N
MW444.46 g/mol
LogP3.80
Rot. Bonds6

About 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide

6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide (PubChem CID 129192227) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
PubChem CID129192227
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
SMILESCN[C@@H]1C(Nc2nc(Nc3cnc4ccccc4c3)c(C(N)=O)cc2F)CCCC1(F)F
InChIInChI=1S/C22H23F3N6O/c1-27-18-17(7-4-8-22(18,24)25)30-21-15(23)10-14(19(26)32)20(31-21)29-13-9-12-5-2-3-6-16(12)28-11-13/h2-3,5-6,9-11,17-18,27H,4,7-8H2,1H3,(H2,26,32)(H2,29,30,31)/t17?,18-/m1/s1
InChIKeyGRLZHOMSEXUKRB-QRWMCTBCSA-N
XLogP3.80
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide (CID 129192227) is 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide is CN[C@@H]1C(Nc2nc(Nc3cnc4ccccc4c3)c(C(N)=O)cc2F)CCCC1(F)F.
What is the InChIKey of 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide?
The InChIKey is GRLZHOMSEXUKRB-QRWMCTBCSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-27-18-17(7-4-8-22(18,24)25)30-21-15(23)10-14(19(26)32)20(31-21)29-13-9-12-5-2-3-6-16(12)28-11-13/h2-3,5-6,9-11,17-18,27H,4,7-8H2,1H3,(H2,26,32)(H2,29,30,31)/t17?,18-/m1/s1.
What are the key properties of 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide?
6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 129192227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).