(E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide

C18H16F2N4O2 — CID 169172977

IUPAC(E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide
SMILESCOc1cc(C)c(NC(=O)/C=C/c2cc3n[nH]c(F)c3cc2F)c(C)n1
InChIInChI=1S/C18H16F2N4O2/c1-9-6-16(26-3)21-10(2)17(9)22-15(25)5-4-11-7-14-12(8-13(11)19)18(20)24-23-14/h4-8H,1-3H3,(H,22,25)(H,23,24)/b5-4+
InChIKeyROHHSFXSNLGKMJ-SNAWJCMRSA-N
MW358.35 g/mol
LogP3.51
Rot. Bonds4

About (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide

(E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide (PubChem CID 169172977) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide
PubChem CID169172977
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide
SMILESCOc1cc(C)c(NC(=O)/C=C/c2cc3n[nH]c(F)c3cc2F)c(C)n1
InChIInChI=1S/C18H16F2N4O2/c1-9-6-16(26-3)21-10(2)17(9)22-15(25)5-4-11-7-14-12(8-13(11)19)18(20)24-23-14/h4-8H,1-3H3,(H,22,25)(H,23,24)/b5-4+
InChIKeyROHHSFXSNLGKMJ-SNAWJCMRSA-N
XLogP3.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
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 (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide (CID 169172977) is (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide is COc1cc(C)c(NC(=O)/C=C/c2cc3n[nH]c(F)c3cc2F)c(C)n1.
What is the InChIKey of (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide?
The InChIKey is ROHHSFXSNLGKMJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-9-6-16(26-3)21-10(2)17(9)22-15(25)5-4-11-7-14-12(8-13(11)19)18(20)24-23-14/h4-8H,1-3H3,(H,22,25)(H,23,24)/b5-4+.
What are the key properties of (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide?
(E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide has a molecular weight of 358.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluoro-2H-indazol-6-yl)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 169172977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).