3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide

C25H21F3N4O4S — CID 156600960

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3c(-c4cccc(OC(F)F)c4)cn(-c4ncc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21F3N4O4S/c1-25(7-8-37(34,35)14-25)31-22(33)16-5-6-19-20(15-3-2-4-18(9-15)36-23(27)28)13-32(21(19)10-16)24-29-11-17(26)12-30-24/h2-6,9-13,23H,7-8,14H2,1H3,(H,31,33)/t25-/m0/s1
InChIKeyATKVVVYTNAELOU-VWLOTQADSA-N
MW530.53 g/mol
LogP4.14
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (PubChem CID 156600960) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
PubChem CID156600960
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3c(-c4cccc(OC(F)F)c4)cn(-c4ncc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21F3N4O4S/c1-25(7-8-37(34,35)14-25)31-22(33)16-5-6-19-20(15-3-2-4-18(9-15)36-23(27)28)13-32(21(19)10-16)24-29-11-17(26)12-30-24/h2-6,9-13,23H,7-8,14H2,1H3,(H,31,33)/t25-/m0/s1
InChIKeyATKVVVYTNAELOU-VWLOTQADSA-N
XLogP4.14
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (CID 156600960) is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide is C[C@]1(NC(=O)c2ccc3c(-c4cccc(OC(F)F)c4)cn(-c4ncc(F)cn4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The InChIKey is ATKVVVYTNAELOU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-25(7-8-37(34,35)14-25)31-22(33)16-5-6-19-20(15-3-2-4-18(9-15)36-23(27)28)13-32(21(19)10-16)24-29-11-17(26)12-30-24/h2-6,9-13,23H,7-8,14H2,1H3,(H,31,33)/t25-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide is sourced from PubChem (CID 156600960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).