6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide

C18H21F3N6O — CID 67775471

IUPAC6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
SMILESCc1cncc(Nc2nc(N[C@@H]3CCCC(F)(F)[C@@H]3N)c(F)cc2C(N)=O)c1
InChIInChI=1S/C18H21F3N6O/c1-9-5-10(8-24-7-9)25-16-11(15(23)28)6-12(19)17(27-16)26-13-3-2-4-18(20,21)14(13)22/h5-8,13-14H,2-4,22H2,1H3,(H2,23,28)(H2,25,26,27)/t13-,14-/m1/s1
InChIKeyGGSVPIWGDDEYCS-ZIAGYGMSSA-N
MW394.40 g/mol
LogP2.69
Rot. Bonds5

About 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 67775471) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
PubChem CID67775471
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
SMILESCc1cncc(Nc2nc(N[C@@H]3CCCC(F)(F)[C@@H]3N)c(F)cc2C(N)=O)c1
InChIInChI=1S/C18H21F3N6O/c1-9-5-10(8-24-7-9)25-16-11(15(23)28)6-12(19)17(27-16)26-13-3-2-4-18(20,21)14(13)22/h5-8,13-14H,2-4,22H2,1H3,(H2,23,28)(H2,25,26,27)/t13-,14-/m1/s1
InChIKeyGGSVPIWGDDEYCS-ZIAGYGMSSA-N
XLogP2.69
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide (CID 67775471) is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide is Cc1cncc(Nc2nc(N[C@@H]3CCCC(F)(F)[C@@H]3N)c(F)cc2C(N)=O)c1.
What is the InChIKey of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide?
The InChIKey is GGSVPIWGDDEYCS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-9-5-10(8-24-7-9)25-16-11(15(23)28)6-12(19)17(27-16)26-13-3-2-4-18(20,21)14(13)22/h5-8,13-14H,2-4,22H2,1H3,(H2,23,28)(H2,25,26,27)/t13-,14-/m1/s1.
What are the key properties of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide?
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 67775471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).