N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide

C18H15ClF2N4O — CID 176936789

IUPACN-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(C)ncc(Cl)c2C)c2c(C)nn(F)c2c1F
InChIInChI=1S/C18H15ClF2N4O/c1-5-14(26)23-13-6-11(15-8(2)12(19)7-22-9(15)3)16-10(4)24-25(21)18(16)17(13)20/h5-7H,1H2,2-4H3,(H,23,26)
InChIKeyOMGVRJBJBXMRHQ-UHFFFAOYSA-N
MW376.79 g/mol
LogP4.67
Rot. Bonds3

About N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide

N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide (PubChem CID 176936789) has the molecular formula C18H15ClF2N4O and a molecular weight of 376.79 g/mol. Its IUPAC name is N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide
PubChem CID176936789
Molecular FormulaC18H15ClF2N4O
Molecular Weight376.79 g/mol
Exact Mass376.09
IUPAC NameN-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(C)ncc(Cl)c2C)c2c(C)nn(F)c2c1F
InChIInChI=1S/C18H15ClF2N4O/c1-5-14(26)23-13-6-11(15-8(2)12(19)7-22-9(15)3)16-10(4)24-25(21)18(16)17(13)20/h5-7H,1H2,2-4H3,(H,23,26)
InChIKeyOMGVRJBJBXMRHQ-UHFFFAOYSA-N
XLogP4.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide (CID 176936789) is N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(C)ncc(Cl)c2C)c2c(C)nn(F)c2c1F.
What is the InChIKey of N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide?
The InChIKey is OMGVRJBJBXMRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O/c1-5-14(26)23-13-6-11(15-8(2)12(19)7-22-9(15)3)16-10(4)24-25(21)18(16)17(13)20/h5-7H,1H2,2-4H3,(H,23,26).
What are the key properties of N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide?
N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide has a molecular weight of 376.79 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-2,4-dimethyl-3-pyridinyl)-1,7-difluoro-3-methylindazol-6-yl]prop-2-enamide is sourced from PubChem (CID 176936789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).