1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one

C25H24F4N8O — CID 176900931

IUPAC1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(n2nc(-c3ccc(C(F)(F)F)nc3)c3nccc(-c4cnn(CCN(C)C)c4)c32)C1
InChIInChI=1S/C25H24F4N8O/c1-15(26)24(38)35-13-18(14-35)37-23-19(17-11-32-36(12-17)9-8-34(2)3)6-7-30-22(23)21(33-37)16-4-5-20(31-10-16)25(27,28)29/h4-7,10-12,18H,1,8-9,13-14H2,2-3H3
InChIKeyCCZANQKVEOVBDV-UHFFFAOYSA-N
MW528.51 g/mol
LogP3.80
Rot. Bonds7

About 1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one

1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 176900931) has the molecular formula C25H24F4N8O and a molecular weight of 528.51 g/mol. Its IUPAC name is 1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID176900931
Molecular FormulaC25H24F4N8O
Molecular Weight528.51 g/mol
Exact Mass528.20
IUPAC Name1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(n2nc(-c3ccc(C(F)(F)F)nc3)c3nccc(-c4cnn(CCN(C)C)c4)c32)C1
InChIInChI=1S/C25H24F4N8O/c1-15(26)24(38)35-13-18(14-35)37-23-19(17-11-32-36(12-17)9-8-34(2)3)6-7-30-22(23)21(33-37)16-4-5-20(31-10-16)25(27,28)29/h4-7,10-12,18H,1,8-9,13-14H2,2-3H3
InChIKeyCCZANQKVEOVBDV-UHFFFAOYSA-N
XLogP3.80
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one (CID 176900931) is 1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC(n2nc(-c3ccc(C(F)(F)F)nc3)c3nccc(-c4cnn(CCN(C)C)c4)c32)C1.
What is the InChIKey of 1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is CCZANQKVEOVBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O/c1-15(26)24(38)35-13-18(14-35)37-23-19(17-11-32-36(12-17)9-8-34(2)3)6-7-30-22(23)21(33-37)16-4-5-20(31-10-16)25(27,28)29/h4-7,10-12,18H,1,8-9,13-14H2,2-3H3.
What are the key properties of 1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?
1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 528.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-b]pyridin-1-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 176900931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).