1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one

C30H34F4N4O3 — CID 168906212

IUPAC1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)C1CCC(c2nn(-c3ccc(OC(F)(F)CCC)cc3)c3nccc(N4CC(F)(CO)C4)c23)CC1C
InChIInChI=1S/C30H34F4N4O3/c1-4-12-30(33,34)41-22-8-6-21(7-9-22)38-28-25(24(11-13-35-28)37-15-29(32,16-37)17-39)26(36-38)20-5-10-23(18(2)14-20)27(40)19(3)31/h6-9,11,13,18,20,23,39H,3-5,10,12,14-17H2,1-2H3
InChIKeyLFWMDPQIYOPXQN-UHFFFAOYSA-N
MW574.62 g/mol
LogP6.28
Rot. Bonds10

About 1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one

1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one (PubChem CID 168906212) has the molecular formula C30H34F4N4O3 and a molecular weight of 574.62 g/mol. Its IUPAC name is 1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one
PubChem CID168906212
Molecular FormulaC30H34F4N4O3
Molecular Weight574.62 g/mol
Exact Mass574.26
IUPAC Name1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)C1CCC(c2nn(-c3ccc(OC(F)(F)CCC)cc3)c3nccc(N4CC(F)(CO)C4)c23)CC1C
InChIInChI=1S/C30H34F4N4O3/c1-4-12-30(33,34)41-22-8-6-21(7-9-22)38-28-25(24(11-13-35-28)37-15-29(32,16-37)17-39)26(36-38)20-5-10-23(18(2)14-20)27(40)19(3)31/h6-9,11,13,18,20,23,39H,3-5,10,12,14-17H2,1-2H3
InChIKeyLFWMDPQIYOPXQN-UHFFFAOYSA-N
XLogP6.28
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one (CID 168906212) is 1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)C1CCC(c2nn(-c3ccc(OC(F)(F)CCC)cc3)c3nccc(N4CC(F)(CO)C4)c23)CC1C.
What is the InChIKey of 1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one?
The InChIKey is LFWMDPQIYOPXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N4O3/c1-4-12-30(33,34)41-22-8-6-21(7-9-22)38-28-25(24(11-13-35-28)37-15-29(32,16-37)17-39)26(36-38)20-5-10-23(18(2)14-20)27(40)19(3)31/h6-9,11,13,18,20,23,39H,3-5,10,12,14-17H2,1-2H3.
What are the key properties of 1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one?
1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one has a molecular weight of 574.62 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(1,1-difluorobutoxy)phenyl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylcyclohexyl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 168906212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).