N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide

C31H23Cl2F2N7O4S — CID 166081420

IUPACN-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12
InChIInChI=1S/C31H23Cl2F2N7O4S/c1-46-14-13-26(43)38-22-15-42(23-7-3-2-5-17(22)23)25-12-11-21-30(39-25)31(37-16-36-21)40-29-19(34)9-10-20(28(29)35)41-47(44,45)24-8-4-6-18(32)27(24)33/h2-12,15-16,41H,13-14H2,1H3,(H,38,43)(H,36,37,40)
InChIKeyMCSVNOSUGIZXNP-UHFFFAOYSA-N
MW698.54 g/mol
LogP7.07
Rot. Bonds10

About N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide

N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide (PubChem CID 166081420) has the molecular formula C31H23Cl2F2N7O4S and a molecular weight of 698.54 g/mol. Its IUPAC name is N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide
PubChem CID166081420
Molecular FormulaC31H23Cl2F2N7O4S
Molecular Weight698.54 g/mol
Exact Mass697.09
IUPAC NameN-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12
InChIInChI=1S/C31H23Cl2F2N7O4S/c1-46-14-13-26(43)38-22-15-42(23-7-3-2-5-17(22)23)25-12-11-21-30(39-25)31(37-16-36-21)40-29-19(34)9-10-20(28(29)35)41-47(44,45)24-8-4-6-18(32)27(24)33/h2-12,15-16,41H,13-14H2,1H3,(H,38,43)(H,36,37,40)
InChIKeyMCSVNOSUGIZXNP-UHFFFAOYSA-N
XLogP7.07
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.54
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide?
The IUPAC name of N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide (CID 166081420) is N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide?
The canonical SMILES for N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide is COCCC(=O)Nc1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12.
What is the InChIKey of N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide?
The InChIKey is MCSVNOSUGIZXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F2N7O4S/c1-46-14-13-26(43)38-22-15-42(23-7-3-2-5-17(22)23)25-12-11-21-30(39-25)31(37-16-36-21)40-29-19(34)9-10-20(28(29)35)41-47(44,45)24-8-4-6-18(32)27(24)33/h2-12,15-16,41H,13-14H2,1H3,(H,38,43)(H,36,37,40).
What are the key properties of N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide?
N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide has a molecular weight of 698.54 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indol-3-yl]-3-methoxypropanamide is sourced from PubChem (CID 166081420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).