4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide

C24H27FN6O4 — CID 25001555

IUPAC4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C(=O)[C@@H](C)O)CC1
InChIInChI=1S/C24H27FN6O4/c1-13-4-5-17(16(25)10-13)27-21-15-11-19(30-6-8-31(9-7-30)24(34)14(2)32)20(35-3)12-18(15)28-29-22(21)23(26)33/h4-5,10-12,14,32H,6-9H2,1-3H3,(H2,26,33)(H,27,28)/t14-/m1/s1
InChIKeyZPBNIQBBVBKMAX-CQSZACIVSA-N
MW482.52 g/mol
LogP1.96
Rot. Bonds6

About 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide

4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide (PubChem CID 25001555) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide
PubChem CID25001555
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC Name4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C(=O)[C@@H](C)O)CC1
InChIInChI=1S/C24H27FN6O4/c1-13-4-5-17(16(25)10-13)27-21-15-11-19(30-6-8-31(9-7-30)24(34)14(2)32)20(35-3)12-18(15)28-29-22(21)23(26)33/h4-5,10-12,14,32H,6-9H2,1-3H3,(H2,26,33)(H,27,28)/t14-/m1/s1
InChIKeyZPBNIQBBVBKMAX-CQSZACIVSA-N
XLogP1.96
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide (CID 25001555) is 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide is COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C(=O)[C@@H](C)O)CC1.
What is the InChIKey of 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide?
The InChIKey is ZPBNIQBBVBKMAX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27FN6O4/c1-13-4-5-17(16(25)10-13)27-21-15-11-19(30-6-8-31(9-7-30)24(34)14(2)32)20(35-3)12-18(15)28-29-22(21)23(26)33/h4-5,10-12,14,32H,6-9H2,1-3H3,(H2,26,33)(H,27,28)/t14-/m1/s1.
What are the key properties of 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide?
4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylanilino)-6-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-7-methoxycinnoline-3-carboxamide is sourced from PubChem (CID 25001555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).