N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C30H23F2N7O4 — CID 68638032

IUPACN-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(Nc2ncnc3cc(OCCCN4C(=O)c5ccccc5C4=O)ccc23)cn1)Nc1cccc(F)c1F
InChIInChI=1S/C30H23F2N7O4/c31-23-7-3-8-24(27(23)32)37-26(40)16-38-15-18(14-35-38)36-28-22-10-9-19(13-25(22)33-17-34-28)43-12-4-11-39-29(41)20-5-1-2-6-21(20)30(39)42/h1-3,5-10,13-15,17H,4,11-12,16H2,(H,37,40)(H,33,34,36)
InChIKeySRXHSUZPRVAEGP-UHFFFAOYSA-N
MW583.56 g/mol
LogP4.55
Rot. Bonds10

About N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 68638032) has the molecular formula C30H23F2N7O4 and a molecular weight of 583.56 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
PubChem CID68638032
Molecular FormulaC30H23F2N7O4
Molecular Weight583.56 g/mol
Exact Mass583.18
IUPAC NameN-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(Nc2ncnc3cc(OCCCN4C(=O)c5ccccc5C4=O)ccc23)cn1)Nc1cccc(F)c1F
InChIInChI=1S/C30H23F2N7O4/c31-23-7-3-8-24(27(23)32)37-26(40)16-38-15-18(14-35-38)36-28-22-10-9-19(13-25(22)33-17-34-28)43-12-4-11-39-29(41)20-5-1-2-6-21(20)30(39)42/h1-3,5-10,13-15,17H,4,11-12,16H2,(H,37,40)(H,33,34,36)
InChIKeySRXHSUZPRVAEGP-UHFFFAOYSA-N
XLogP4.55
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 68638032) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is O=C(Cn1cc(Nc2ncnc3cc(OCCCN4C(=O)c5ccccc5C4=O)ccc23)cn1)Nc1cccc(F)c1F.
What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is SRXHSUZPRVAEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N7O4/c31-23-7-3-8-24(27(23)32)37-26(40)16-38-15-18(14-35-38)36-28-22-10-9-19(13-25(22)33-17-34-28)43-12-4-11-39-29(41)20-5-1-2-6-21(20)30(39)42/h1-3,5-10,13-15,17H,4,11-12,16H2,(H,37,40)(H,33,34,36).
What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 583.56 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,3-dioxoisoindol-2-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 68638032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).