6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

C36H42F2N6O4S — CID 155922245

IUPAC6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-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=C4C)cc(-c4ccc(N5CCN(CC(C)(F)F)CC5)nc4)cc32)CC1
InChIInChI=1S/C36H42F2N6O4S/c1-6-9-36(10-11-36)49(47,48)44-21-24(3)32-28(33(45)40-20-29-23(2)16-25(4)41-34(29)46)17-27(18-30(32)44)26-7-8-31(39-19-26)43-14-12-42(13-15-43)22-35(5,37)38/h6-8,16-19,21,29H,1,9-15,20,22H2,2-5H3,(H,40,45)
InChIKeyMCQDSCYMVUICSD-UHFFFAOYSA-N
MW692.83 g/mol
LogP5.37
Rot. Bonds11

About 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922245) has the molecular formula C36H42F2N6O4S and a molecular weight of 692.83 g/mol. Its IUPAC name is 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound Name6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922245
Molecular FormulaC36H42F2N6O4S
Molecular Weight692.83 g/mol
Exact Mass692.30
IUPAC Name6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-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=C4C)cc(-c4ccc(N5CCN(CC(C)(F)F)CC5)nc4)cc32)CC1
InChIInChI=1S/C36H42F2N6O4S/c1-6-9-36(10-11-36)49(47,48)44-21-24(3)32-28(33(45)40-20-29-23(2)16-25(4)41-34(29)46)17-27(18-30(32)44)26-7-8-31(39-19-26)43-14-12-42(13-15-43)22-35(5,37)38/h6-8,16-19,21,29H,1,9-15,20,22H2,2-5H3,(H,40,45)
InChIKeyMCQDSCYMVUICSD-UHFFFAOYSA-N
XLogP5.37
TPSA116.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922245) is 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.
What is the SMILES notation for 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-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=C4C)cc(-c4ccc(N5CCN(CC(C)(F)F)CC5)nc4)cc32)CC1.
What is the InChIKey of 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is MCQDSCYMVUICSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N6O4S/c1-6-9-36(10-11-36)49(47,48)44-21-24(3)32-28(33(45)40-20-29-23(2)16-25(4)41-34(29)46)17-27(18-30(32)44)26-7-8-31(39-19-26)43-14-12-42(13-15-43)22-35(5,37)38/h6-8,16-19,21,29H,1,9-15,20,22H2,2-5H3,(H,40,45).
What are the key properties of 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 692.83 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-(2,2-difluoropropyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).