6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide

C20H21F3N8O — CID 57335964

IUPAC6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C20H21F3N8O/c21-14-10-13(17(25)32)18(28-11-3-1-4-12(9-11)31-26-7-8-27-31)30-19(14)29-15-5-2-6-20(22,23)16(15)24/h1,3-4,7-10,15-16H,2,5-6,24H2,(H2,25,32)(H2,28,29,30)/t15-,16-/m1/s1
InChIKeyPQPRWDBZPCEDRL-HZPDHXFCSA-N
MW446.44 g/mol
LogP2.57
Rot. Bonds6

About 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide (PubChem CID 57335964) has the molecular formula C20H21F3N8O and a molecular weight of 446.44 g/mol. Its IUPAC name is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
PubChem CID57335964
Molecular FormulaC20H21F3N8O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C20H21F3N8O/c21-14-10-13(17(25)32)18(28-11-3-1-4-12(9-11)31-26-7-8-27-31)30-19(14)29-15-5-2-6-20(22,23)16(15)24/h1,3-4,7-10,15-16H,2,5-6,24H2,(H2,25,32)(H2,28,29,30)/t15-,16-/m1/s1
InChIKeyPQPRWDBZPCEDRL-HZPDHXFCSA-N
XLogP2.57
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide (CID 57335964) is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide is NC(=O)c1cc(F)c(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.
What is the InChIKey of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide?
The InChIKey is PQPRWDBZPCEDRL-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H21F3N8O/c21-14-10-13(17(25)32)18(28-11-3-1-4-12(9-11)31-26-7-8-27-31)30-19(14)29-15-5-2-6-20(22,23)16(15)24/h1,3-4,7-10,15-16H,2,5-6,24H2,(H2,25,32)(H2,28,29,30)/t15-,16-/m1/s1.
What are the key properties of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide?
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide has a molecular weight of 446.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 57335964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).