6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

C31H33FN6O5S — CID 155922234

IUPAC6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(-c4cnc(N5CC(F)C5)nc4)cc32)CC1
InChIInChI=1S/C31H33FN6O5S/c1-5-6-31(7-8-31)44(41,42)38-15-18(2)27-23(28(39)33-14-24-26(43-4)9-19(3)36-29(24)40)10-20(11-25(27)38)21-12-34-30(35-13-21)37-16-22(32)17-37/h5,9-13,15,22,24H,1,6-8,14,16-17H2,2-4H3,(H,33,39)
InChIKeyKDQTXLFJUWDJFS-UHFFFAOYSA-N
MW620.71 g/mol
LogP3.73
Rot. Bonds10

About 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922234) has the molecular formula C31H33FN6O5S and a molecular weight of 620.71 g/mol. Its IUPAC name is 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound Name6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922234
Molecular FormulaC31H33FN6O5S
Molecular Weight620.71 g/mol
Exact Mass620.22
IUPAC Name6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(-c4cnc(N5CC(F)C5)nc4)cc32)CC1
InChIInChI=1S/C31H33FN6O5S/c1-5-6-31(7-8-31)44(41,42)38-15-18(2)27-23(28(39)33-14-24-26(43-4)9-19(3)36-29(24)40)10-20(11-25(27)38)21-12-34-30(35-13-21)37-16-22(32)17-37/h5,9-13,15,22,24H,1,6-8,14,16-17H2,2-4H3,(H,33,39)
InChIKeyKDQTXLFJUWDJFS-UHFFFAOYSA-N
XLogP3.73
TPSA135.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.71
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922234) is 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.
What is the SMILES notation for 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(-c4cnc(N5CC(F)C5)nc4)cc32)CC1.
What is the InChIKey of 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is KDQTXLFJUWDJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O5S/c1-5-6-31(7-8-31)44(41,42)38-15-18(2)27-23(28(39)33-14-24-26(43-4)9-19(3)36-29(24)40)10-20(11-25(27)38)21-12-34-30(35-13-21)37-16-22(32)17-37/h5,9-13,15,22,24H,1,6-8,14,16-17H2,2-4H3,(H,33,39).
What are the key properties of 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 620.71 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).