4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

C29H29FN6O2 — CID 67417291

IUPAC4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2cc(-c3cc(Nc4ccc(C5CCCN5C)cn4)c(=O)[nH]n3)ccc2F)cc1
InChIInChI=1S/C29H29FN6O2/c1-3-18-6-8-19(9-7-18)28(37)33-24-15-20(10-12-22(24)30)23-16-25(29(38)35-34-23)32-27-13-11-21(17-31-27)26-5-4-14-36(26)2/h6-13,15-17,26H,3-5,14H2,1-2H3,(H,33,37)(H,35,38)(H,31,32,34)
InChIKeyYRXJMSXXVYYMCN-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.30
Rot. Bonds7

About 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (PubChem CID 67417291) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
PubChem CID67417291
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Name4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2cc(-c3cc(Nc4ccc(C5CCCN5C)cn4)c(=O)[nH]n3)ccc2F)cc1
InChIInChI=1S/C29H29FN6O2/c1-3-18-6-8-19(9-7-18)28(37)33-24-15-20(10-12-22(24)30)23-16-25(29(38)35-34-23)32-27-13-11-21(17-31-27)26-5-4-14-36(26)2/h6-13,15-17,26H,3-5,14H2,1-2H3,(H,33,37)(H,35,38)(H,31,32,34)
InChIKeyYRXJMSXXVYYMCN-UHFFFAOYSA-N
XLogP5.30
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (CID 67417291) is 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is CCc1ccc(C(=O)Nc2cc(-c3cc(Nc4ccc(C5CCCN5C)cn4)c(=O)[nH]n3)ccc2F)cc1.
What is the InChIKey of 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The InChIKey is YRXJMSXXVYYMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-3-18-6-8-19(9-7-18)28(37)33-24-15-20(10-12-22(24)30)23-16-25(29(38)35-34-23)32-27-13-11-21(17-31-27)26-5-4-14-36(26)2/h6-13,15-17,26H,3-5,14H2,1-2H3,(H,33,37)(H,35,38)(H,31,32,34).
What are the key properties of 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide has a molecular weight of 512.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 67417291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).