4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide

C34H35N7O4 — CID 166779782

IUPAC4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(Oc3ccnc4cnc(C(=O)NC5CCN(C)CC5)cc34)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C34H35N7O4/c1-4-29-31(34(44)41(40(29)3)24-8-6-5-7-9-24)33(43)38-22-10-12-25(13-11-22)45-30-14-17-35-28-21-36-27(20-26(28)30)32(42)37-23-15-18-39(2)19-16-23/h5-14,17,20-21,23H,4,15-16,18-19H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyXPASTEXRXWOJLQ-UHFFFAOYSA-N
MW605.70 g/mol
LogP4.55
Rot. Bonds8

About 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide

4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide (PubChem CID 166779782) has the molecular formula C34H35N7O4 and a molecular weight of 605.70 g/mol. Its IUPAC name is 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide
PubChem CID166779782
Molecular FormulaC34H35N7O4
Molecular Weight605.70 g/mol
Exact Mass605.28
IUPAC Name4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(Oc3ccnc4cnc(C(=O)NC5CCN(C)CC5)cc34)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C34H35N7O4/c1-4-29-31(34(44)41(40(29)3)24-8-6-5-7-9-24)33(43)38-22-10-12-25(13-11-22)45-30-14-17-35-28-21-36-27(20-26(28)30)32(42)37-23-15-18-39(2)19-16-23/h5-14,17,20-21,23H,4,15-16,18-19H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyXPASTEXRXWOJLQ-UHFFFAOYSA-N
XLogP4.55
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide?
The IUPAC name of 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide (CID 166779782) is 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide.
What is the SMILES notation for 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide?
The canonical SMILES for 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide is CCc1c(C(=O)Nc2ccc(Oc3ccnc4cnc(C(=O)NC5CCN(C)CC5)cc34)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide?
The InChIKey is XPASTEXRXWOJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O4/c1-4-29-31(34(44)41(40(29)3)24-8-6-5-7-9-24)33(43)38-22-10-12-25(13-11-22)45-30-14-17-35-28-21-36-27(20-26(28)30)32(42)37-23-15-18-39(2)19-16-23/h5-14,17,20-21,23H,4,15-16,18-19H2,1-3H3,(H,37,42)(H,38,43).
What are the key properties of 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide?
4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide has a molecular weight of 605.70 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-ethyl-1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide is sourced from PubChem (CID 166779782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).