1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine

C17H19ClF2N6 — CID 163578621

IUPAC1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(-c2cnn(-c3c(C(C)(F)F)c(C)nn3C)c2)cnc1Cl
InChIInChI=1S/C17H19ClF2N6/c1-10-14(17(2,19)20)16(25(4)24-10)26-9-13(8-23-26)11-5-12(6-21-3)15(18)22-7-11/h5,7-9,21H,6H2,1-4H3
InChIKeyGFQWTHGIBFSBIW-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine

1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine (PubChem CID 163578621) has the molecular formula C17H19ClF2N6 and a molecular weight of 380.83 g/mol. Its IUPAC name is 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine
PubChem CID163578621
Molecular FormulaC17H19ClF2N6
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(-c2cnn(-c3c(C(C)(F)F)c(C)nn3C)c2)cnc1Cl
InChIInChI=1S/C17H19ClF2N6/c1-10-14(17(2,19)20)16(25(4)24-10)26-9-13(8-23-26)11-5-12(6-21-3)15(18)22-7-11/h5,7-9,21H,6H2,1-4H3
InChIKeyGFQWTHGIBFSBIW-UHFFFAOYSA-N
XLogP3.46
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine (CID 163578621) is 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine is CNCc1cc(-c2cnn(-c3c(C(C)(F)F)c(C)nn3C)c2)cnc1Cl.
What is the InChIKey of 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine?
The InChIKey is GFQWTHGIBFSBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N6/c1-10-14(17(2,19)20)16(25(4)24-10)26-9-13(8-23-26)11-5-12(6-21-3)15(18)22-7-11/h5,7-9,21H,6H2,1-4H3.
What are the key properties of 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine?
1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine has a molecular weight of 380.83 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[1-[4-(1,1-difluoroethyl)-1,3-dimethylpyrazol-5-yl]pyrazol-4-yl]-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 163578621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).