4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide

C28H31F2N5O4 — CID 171645926

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide
SMILESCNC(=O)C1=CC2=C(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C(F)F)C=CNC2C=C1OC
InChIInChI=1S/C28H31F2N5O4/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/h6-10,12-15,21,26,32H,11H2,1-5H3,(H,31,37)(H,34,36)
InChIKeyPNTYYXPXAWRDGF-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.09
Rot. Bonds8

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide (PubChem CID 171645926) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide
PubChem CID171645926
Molecular FormulaC28H31F2N5O4
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide
SMILESCNC(=O)C1=CC2=C(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C(F)F)C=CNC2C=C1OC
InChIInChI=1S/C28H31F2N5O4/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/h6-10,12-15,21,26,32H,11H2,1-5H3,(H,31,37)(H,34,36)
InChIKeyPNTYYXPXAWRDGF-UHFFFAOYSA-N
XLogP4.09
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.09
H-Bond Donors ≤ 53
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-methyl-1,8a-dihydroquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide (CID 171645926) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-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-methyl-1,8a-dihydroquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide is CNC(=O)C1=CC2=C(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C(F)F)C=CNC2C=C1OC.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide?
The InChIKey is PNTYYXPXAWRDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4/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/h6-10,12-15,21,26,32H,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-methyl-1,8a-dihydroquinoline-6-carboxamide?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-methoxy-N-methyl-1,8a-dihydroquinoline-6-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 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-methyl-1,8a-dihydroquinoline-6-carboxamide is sourced from PubChem (CID 171645926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).