5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide

C17H22F2N6O — CID 118733347

IUPAC5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCc1cc(C)nc(Nc2cc(NC[C@@H](N)CC(F)F)cnc2C(N)=O)c1
InChIInChI=1S/C17H22F2N6O/c1-9-3-10(2)24-15(4-9)25-13-6-12(8-23-16(13)17(21)26)22-7-11(20)5-14(18)19/h3-4,6,8,11,14,22H,5,7,20H2,1-2H3,(H2,21,26)(H,24,25)/t11-/m0/s1
InChIKeyLLZHRSCYVOYAIL-NSHDSACASA-N
MW364.40 g/mol
LogP2.33
Rot. Bonds8

About 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide

5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide (PubChem CID 118733347) has the molecular formula C17H22F2N6O and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
PubChem CID118733347
Molecular FormulaC17H22F2N6O
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC Name5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCc1cc(C)nc(Nc2cc(NC[C@@H](N)CC(F)F)cnc2C(N)=O)c1
InChIInChI=1S/C17H22F2N6O/c1-9-3-10(2)24-15(4-9)25-13-6-12(8-23-16(13)17(21)26)22-7-11(20)5-14(18)19/h3-4,6,8,11,14,22H,5,7,20H2,1-2H3,(H2,21,26)(H,24,25)/t11-/m0/s1
InChIKeyLLZHRSCYVOYAIL-NSHDSACASA-N
XLogP2.33
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide (CID 118733347) is 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide is Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CC(F)F)cnc2C(N)=O)c1.
What is the InChIKey of 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The InChIKey is LLZHRSCYVOYAIL-NSHDSACASA-N. The full InChI is InChI=1S/C17H22F2N6O/c1-9-3-10(2)24-15(4-9)25-13-6-12(8-23-16(13)17(21)26)22-7-11(20)5-14(18)19/h3-4,6,8,11,14,22H,5,7,20H2,1-2H3,(H2,21,26)(H,24,25)/t11-/m0/s1.
What are the key properties of 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 118733347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).