3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine

C19H14ClF2N7 — CID 177157471

IUPAC3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine
SMILESCn1nc(-c2ccc(F)nc2)nc1Nc1ccc(-c2ccnc(N)c2Cl)c(F)c1
InChIInChI=1S/C19H14ClF2N7/c1-29-19(27-18(28-29)10-2-5-15(22)25-9-10)26-11-3-4-12(14(21)8-11)13-6-7-24-17(23)16(13)20/h2-9H,1H3,(H2,23,24)(H,26,27,28)
InChIKeyKUFDWXRBAAKFFW-UHFFFAOYSA-N
MW413.82 g/mol
LogP4.20
Rot. Bonds4

About 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine

3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine (PubChem CID 177157471) has the molecular formula C19H14ClF2N7 and a molecular weight of 413.82 g/mol. Its IUPAC name is 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine
PubChem CID177157471
Molecular FormulaC19H14ClF2N7
Molecular Weight413.82 g/mol
Exact Mass413.10
IUPAC Name3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine
SMILESCn1nc(-c2ccc(F)nc2)nc1Nc1ccc(-c2ccnc(N)c2Cl)c(F)c1
InChIInChI=1S/C19H14ClF2N7/c1-29-19(27-18(28-29)10-2-5-15(22)25-9-10)26-11-3-4-12(14(21)8-11)13-6-7-24-17(23)16(13)20/h2-9H,1H3,(H2,23,24)(H,26,27,28)
InChIKeyKUFDWXRBAAKFFW-UHFFFAOYSA-N
XLogP4.20
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine?
The IUPAC name of 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine (CID 177157471) is 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine?
The canonical SMILES for 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine is Cn1nc(-c2ccc(F)nc2)nc1Nc1ccc(-c2ccnc(N)c2Cl)c(F)c1.
What is the InChIKey of 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine?
The InChIKey is KUFDWXRBAAKFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N7/c1-29-19(27-18(28-29)10-2-5-15(22)25-9-10)26-11-3-4-12(14(21)8-11)13-6-7-24-17(23)16(13)20/h2-9H,1H3,(H2,23,24)(H,26,27,28).
What are the key properties of 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine?
3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine has a molecular weight of 413.82 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine is sourced from PubChem (CID 177157471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).