4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide

C26H24F3N5O3 — CID 174370400

IUPAC4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)c(C(N)=O)cc34)c(C(F)F)c2)n[nH]1
InChIInChI=1S/C26H24F3N5O3/c1-26(2,3)21-12-22(34-33-21)32-23(35)9-13-4-5-19(16(8-13)24(28)29)37-20-6-7-31-18-11-17(27)14(25(30)36)10-15(18)20/h4-8,10-12,24H,9H2,1-3H3,(H2,30,36)(H2,32,33,34,35)
InChIKeyNEGTZXLXXWCMPB-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.40
Rot. Bonds7

About 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide

4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide (PubChem CID 174370400) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide
PubChem CID174370400
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)c(C(N)=O)cc34)c(C(F)F)c2)n[nH]1
InChIInChI=1S/C26H24F3N5O3/c1-26(2,3)21-12-22(34-33-21)32-23(35)9-13-4-5-19(16(8-13)24(28)29)37-20-6-7-31-18-11-17(27)14(25(30)36)10-15(18)20/h4-8,10-12,24H,9H2,1-3H3,(H2,30,36)(H2,32,33,34,35)
InChIKeyNEGTZXLXXWCMPB-UHFFFAOYSA-N
XLogP5.40
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide (CID 174370400) is 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide is CC(C)(C)c1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)c(C(N)=O)cc34)c(C(F)F)c2)n[nH]1.
What is the InChIKey of 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide?
The InChIKey is NEGTZXLXXWCMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-26(2,3)21-12-22(34-33-21)32-23(35)9-13-4-5-19(16(8-13)24(28)29)37-20-6-7-31-18-11-17(27)14(25(30)36)10-15(18)20/h4-8,10-12,24H,9H2,1-3H3,(H2,30,36)(H2,32,33,34,35).
What are the key properties of 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide?
4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide has a molecular weight of 511.50 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide is sourced from PubChem (CID 174370400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).