4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide

C26H27F2N5O3 — CID 171645458

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=C2C=C(C(N)=O)C(F)=CC2NC=C1
InChIInChI=1S/C26H27F2N5O3/c1-14-7-15(8-24(34)32-16-12-31-33(13-16)26(2,3)4)19(27)11-23(14)36-22-5-6-30-21-10-20(28)17(25(29)35)9-18(21)22/h5-7,9-13,21,30H,8H2,1-4H3,(H2,29,35)(H,32,34)
InChIKeyQHFFXAQXOYQYRT-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.66
Rot. Bonds6

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide (PubChem CID 171645458) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide
PubChem CID171645458
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=C2C=C(C(N)=O)C(F)=CC2NC=C1
InChIInChI=1S/C26H27F2N5O3/c1-14-7-15(8-24(34)32-16-12-31-33(13-16)26(2,3)4)19(27)11-23(14)36-22-5-6-30-21-10-20(28)17(25(29)35)9-18(21)22/h5-7,9-13,21,30H,8H2,1-4H3,(H2,29,35)(H,32,34)
InChIKeyQHFFXAQXOYQYRT-UHFFFAOYSA-N
XLogP3.66
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide (CID 171645458) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=C2C=C(C(N)=O)C(F)=CC2NC=C1.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide?
The InChIKey is QHFFXAQXOYQYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-14-7-15(8-24(34)32-16-12-31-33(13-16)26(2,3)4)19(27)11-23(14)36-22-5-6-30-21-10-20(28)17(25(29)35)9-18(21)22/h5-7,9-13,21,30H,8H2,1-4H3,(H2,29,35)(H,32,34).
What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-fluoro-1,8a-dihydroquinoline-6-carboxamide is sourced from PubChem (CID 171645458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).