4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide

C33H29FN4O4 — CID 159045093

IUPAC4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide
SMILESCc1c(NC(=O)N2Cc3ccc(F)cc3C2)cccc1-c1cnc(C(N)=O)c2c1-c1ccc(OC3CCOC3)cc1C2
InChIInChI=1S/C33H29FN4O4/c1-18-25(3-2-4-29(18)37-33(40)38-15-19-5-6-22(34)11-21(19)16-38)28-14-36-31(32(35)39)27-13-20-12-23(7-8-26(20)30(27)28)42-24-9-10-41-17-24/h2-8,11-12,14,24H,9-10,13,15-17H2,1H3,(H2,35,39)(H,37,40)
InChIKeyJWNZRSNSVUOBRS-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.58
Rot. Bonds5

About 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide

4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide (PubChem CID 159045093) has the molecular formula C33H29FN4O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide
PubChem CID159045093
Molecular FormulaC33H29FN4O4
Molecular Weight564.62 g/mol
Exact Mass564.22
IUPAC Name4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide
SMILESCc1c(NC(=O)N2Cc3ccc(F)cc3C2)cccc1-c1cnc(C(N)=O)c2c1-c1ccc(OC3CCOC3)cc1C2
InChIInChI=1S/C33H29FN4O4/c1-18-25(3-2-4-29(18)37-33(40)38-15-19-5-6-22(34)11-21(19)16-38)28-14-36-31(32(35)39)27-13-20-12-23(7-8-26(20)30(27)28)42-24-9-10-41-17-24/h2-8,11-12,14,24H,9-10,13,15-17H2,1H3,(H2,35,39)(H,37,40)
InChIKeyJWNZRSNSVUOBRS-UHFFFAOYSA-N
XLogP5.58
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide?
The IUPAC name of 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide (CID 159045093) is 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide.
What is the SMILES notation for 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide?
The canonical SMILES for 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide is Cc1c(NC(=O)N2Cc3ccc(F)cc3C2)cccc1-c1cnc(C(N)=O)c2c1-c1ccc(OC3CCOC3)cc1C2.
What is the InChIKey of 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide?
The InChIKey is JWNZRSNSVUOBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4/c1-18-25(3-2-4-29(18)37-33(40)38-15-19-5-6-22(34)11-21(19)16-38)28-14-36-31(32(35)39)27-13-20-12-23(7-8-26(20)30(27)28)42-24-9-10-41-17-24/h2-8,11-12,14,24H,9-10,13,15-17H2,1H3,(H2,35,39)(H,37,40).
What are the key properties of 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide?
4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide has a molecular weight of 564.62 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide is sourced from PubChem (CID 159045093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).