4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide

C24H28FN5O3 — CID 25001554

IUPAC4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(CCO)CC1
InChIInChI=1S/C24H28FN5O3/c1-14-3-4-19(18(25)11-14)27-22-17-12-16(15-5-7-30(8-6-15)9-10-31)21(33-2)13-20(17)28-29-23(22)24(26)32/h3-4,11-13,15,31H,5-10H2,1-2H3,(H2,26,32)(H,27,28)
InChIKeyGFWISHMJFARXKB-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.10
Rot. Bonds7

About 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide

4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide (PubChem CID 25001554) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide
PubChem CID25001554
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(CCO)CC1
InChIInChI=1S/C24H28FN5O3/c1-14-3-4-19(18(25)11-14)27-22-17-12-16(15-5-7-30(8-6-15)9-10-31)21(33-2)13-20(17)28-29-23(22)24(26)32/h3-4,11-13,15,31H,5-10H2,1-2H3,(H2,26,32)(H,27,28)
InChIKeyGFWISHMJFARXKB-UHFFFAOYSA-N
XLogP3.10
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide (CID 25001554) is 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide is COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(CCO)CC1.
What is the InChIKey of 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide?
The InChIKey is GFWISHMJFARXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-14-3-4-19(18(25)11-14)27-22-17-12-16(15-5-7-30(8-6-15)9-10-31)21(33-2)13-20(17)28-29-23(22)24(26)32/h3-4,11-13,15,31H,5-10H2,1-2H3,(H2,26,32)(H,27,28).
What are the key properties of 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide?
4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide is sourced from PubChem (CID 25001554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).