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

C28H29F2N5O4 — CID 174367168

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C(F)F)ccnc2cc1OC
InChIInChI=1S/C28H29F2N5O4/c1-28(2,3)35-15-17(14-33-35)34-25(36)11-16-6-7-22(19(10-16)26(29)30)39-23-8-9-32-21-13-24(38-5)20(12-18(21)23)27(37)31-4/h6-10,12-15,26H,11H2,1-5H3,(H,31,37)(H,34,36)
InChIKeyRFIVJBODTYCWFD-UHFFFAOYSA-N
MW537.57 g/mol
LogP5.47
Rot. Bonds8

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

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (PubChem CID 174367168) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
PubChem CID174367168
Molecular FormulaC28H29F2N5O4
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C(F)F)ccnc2cc1OC
InChIInChI=1S/C28H29F2N5O4/c1-28(2,3)35-15-17(14-33-35)34-25(36)11-16-6-7-22(19(10-16)26(29)30)39-23-8-9-32-21-13-24(38-5)20(12-18(21)23)27(37)31-4/h6-10,12-15,26H,11H2,1-5H3,(H,31,37)(H,34,36)
InChIKeyRFIVJBODTYCWFD-UHFFFAOYSA-N
XLogP5.47
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 55.47
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-methoxy-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (CID 174367168) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C(F)F)ccnc2cc1OC.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The InChIKey is RFIVJBODTYCWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c1-28(2,3)35-15-17(14-33-35)34-25(36)11-16-6-7-22(19(10-16)26(29)30)39-23-8-9-32-21-13-24(38-5)20(12-18(21)23)27(37)31-4/h6-10,12-15,26H,11H2,1-5H3,(H,31,37)(H,34,36).
What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 5.47, 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-methoxy-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 174367168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).