1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one

C20H19N7O — CID 135280526

IUPAC1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2nc3c(Nc4c(C)ccc5[nH]ncc45)cncc3[nH]2)C1
InChIInChI=1S/C20H19N7O/c1-3-17(28)27-9-12(10-27)20-24-16-8-21-7-15(19(16)25-20)23-18-11(2)4-5-14-13(18)6-22-26-14/h3-8,12,23H,1,9-10H2,2H3,(H,22,26)(H,24,25)
InChIKeyZCGQLERYHLVBFE-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.00
Rot. Bonds4

About 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135280526) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135280526
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2nc3c(Nc4c(C)ccc5[nH]ncc45)cncc3[nH]2)C1
InChIInChI=1S/C20H19N7O/c1-3-17(28)27-9-12(10-27)20-24-16-8-21-7-15(19(16)25-20)23-18-11(2)4-5-14-13(18)6-22-26-14/h3-8,12,23H,1,9-10H2,2H3,(H,22,26)(H,24,25)
InChIKeyZCGQLERYHLVBFE-UHFFFAOYSA-N
XLogP3.00
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one (CID 135280526) is 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2nc3c(Nc4c(C)ccc5[nH]ncc45)cncc3[nH]2)C1.
What is the InChIKey of 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is ZCGQLERYHLVBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c1-3-17(28)27-9-12(10-27)20-24-16-8-21-7-15(19(16)25-20)23-18-11(2)4-5-14-13(18)6-22-26-14/h3-8,12,23H,1,9-10H2,2H3,(H,22,26)(H,24,25).
What are the key properties of 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 373.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135280526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).