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

C31H39F2N5O5S — CID 155922253

IUPAC6-[4-(2,2-difluoropropyl)piperazin-1-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(N4CCN(CC(C)(F)F)CC4)cc32)CC1
InChIInChI=1S/C31H39F2N5O5S/c1-6-7-31(8-9-31)44(41,42)38-18-20(2)27-23(28(39)34-17-24-26(43-5)14-21(3)35-29(24)40)15-22(16-25(27)38)37-12-10-36(11-13-37)19-30(4,32)33/h6,14-16,18,24H,1,7-13,17,19H2,2-5H3,(H,34,39)
InChIKeyLCUKMMWMUYKDJQ-UHFFFAOYSA-N
MW631.75 g/mol
LogP3.89
Rot. Bonds11

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

6-[4-(2,2-difluoropropyl)piperazin-1-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 155922253) has the molecular formula C31H39F2N5O5S and a molecular weight of 631.75 g/mol. Its IUPAC name is 6-[4-(2,2-difluoropropyl)piperazin-1-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-[4-(2,2-difluoropropyl)piperazin-1-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922253
Molecular FormulaC31H39F2N5O5S
Molecular Weight631.75 g/mol
Exact Mass631.26
IUPAC Name6-[4-(2,2-difluoropropyl)piperazin-1-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(N4CCN(CC(C)(F)F)CC4)cc32)CC1
InChIInChI=1S/C31H39F2N5O5S/c1-6-7-31(8-9-31)44(41,42)38-18-20(2)27-23(28(39)34-17-24-26(43-5)14-21(3)35-29(24)40)15-22(16-25(27)38)37-12-10-36(11-13-37)19-30(4,32)33/h6,14-16,18,24H,1,7-13,17,19H2,2-5H3,(H,34,39)
InChIKeyLCUKMMWMUYKDJQ-UHFFFAOYSA-N
XLogP3.89
TPSA113.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.75
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-(2,2-difluoropropyl)piperazin-1-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-[4-(2,2-difluoropropyl)piperazin-1-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922253) is 6-[4-(2,2-difluoropropyl)piperazin-1-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-[4-(2,2-difluoropropyl)piperazin-1-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-[4-(2,2-difluoropropyl)piperazin-1-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(N4CCN(CC(C)(F)F)CC4)cc32)CC1.
What is the InChIKey of 6-[4-(2,2-difluoropropyl)piperazin-1-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 LCUKMMWMUYKDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N5O5S/c1-6-7-31(8-9-31)44(41,42)38-18-20(2)27-23(28(39)34-17-24-26(43-5)14-21(3)35-29(24)40)15-22(16-25(27)38)37-12-10-36(11-13-37)19-30(4,32)33/h6,14-16,18,24H,1,7-13,17,19H2,2-5H3,(H,34,39).
What are the key properties of 6-[4-(2,2-difluoropropyl)piperazin-1-yl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
6-[4-(2,2-difluoropropyl)piperazin-1-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 631.75 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2-difluoropropyl)piperazin-1-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 155922253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).