4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide

C27H27F2N5O4 — CID 171646312

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C(F)F)c2cc1C(N)=O
InChIInChI=1S/C27H27F2N5O4/c1-27(2,3)34-14-16(13-32-34)33-24(35)10-15-5-6-21(18(9-15)25(28)29)38-22-7-8-31-20-12-23(37-4)19(26(30)36)11-17(20)22/h5-9,11-14,25H,10H2,1-4H3,(H2,30,36)(H,33,35)
InChIKeyFDWPHQLMDPUKBB-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.20
Rot. Bonds8

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 171646312) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID171646312
Molecular FormulaC27H27F2N5O4
Molecular Weight523.54 g/mol
Exact Mass523.20
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C(F)F)c2cc1C(N)=O
InChIInChI=1S/C27H27F2N5O4/c1-27(2,3)34-14-16(13-32-34)33-24(35)10-15-5-6-21(18(9-15)25(28)29)38-22-7-8-31-20-12-23(37-4)19(26(30)36)11-17(20)22/h5-9,11-14,25H,10H2,1-4H3,(H2,30,36)(H,33,35)
InChIKeyFDWPHQLMDPUKBB-UHFFFAOYSA-N
XLogP5.20
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide (CID 171646312) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C(F)F)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is FDWPHQLMDPUKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c1-27(2,3)34-14-16(13-32-34)33-24(35)10-15-5-6-21(18(9-15)25(28)29)38-22-7-8-31-20-12-23(37-4)19(26(30)36)11-17(20)22/h5-9,11-14,25H,10H2,1-4H3,(H2,30,36)(H,33,35).
What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 523.54 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 171646312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).