4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide

C53H48F2N10O2 — CID 138606165

IUPAC4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide
SMILESCN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)c2)CC1c1cc(-c2cncc(NC3CCNCC3)c2)cc2cc(NC(=O)c3ccc(F)cc3)ncc12
InChIInChI=1S/C53H48F2N10O2/c1-65-17-14-44(62-46-20-39(26-57-30-46)34-2-3-35-28-59-50(23-37(35)18-34)63-52(66)32-4-8-41(54)9-5-32)25-49(65)47-22-36(40-21-45(29-58-27-40)61-43-12-15-56-16-13-43)19-38-24-51(60-31-48(38)47)64-53(67)33-6-10-42(55)11-7-33/h2-11,18-24,26-31,43-44,49,56,61-62H,12-17,25H2,1H3,(H,59,63,66)(H,60,64,67)
InChIKeyQWQUJXXVMQXQNF-UHFFFAOYSA-N
MW895.03 g/mol
LogP10.10
Rot. Bonds11

About 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide

4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide (PubChem CID 138606165) has the molecular formula C53H48F2N10O2 and a molecular weight of 895.03 g/mol. Its IUPAC name is 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide
PubChem CID138606165
Molecular FormulaC53H48F2N10O2
Molecular Weight895.03 g/mol
Exact Mass894.39
IUPAC Name4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide
SMILESCN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)c2)CC1c1cc(-c2cncc(NC3CCNCC3)c2)cc2cc(NC(=O)c3ccc(F)cc3)ncc12
InChIInChI=1S/C53H48F2N10O2/c1-65-17-14-44(62-46-20-39(26-57-30-46)34-2-3-35-28-59-50(23-37(35)18-34)63-52(66)32-4-8-41(54)9-5-32)25-49(65)47-22-36(40-21-45(29-58-27-40)61-43-12-15-56-16-13-43)19-38-24-51(60-31-48(38)47)64-53(67)33-6-10-42(55)11-7-33/h2-11,18-24,26-31,43-44,49,56,61-62H,12-17,25H2,1H3,(H,59,63,66)(H,60,64,67)
InChIKeyQWQUJXXVMQXQNF-UHFFFAOYSA-N
XLogP10.10
TPSA149.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.03
LogP ≤ 510.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide (CID 138606165) is 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide is CN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)c2)CC1c1cc(-c2cncc(NC3CCNCC3)c2)cc2cc(NC(=O)c3ccc(F)cc3)ncc12.
What is the InChIKey of 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide?
The InChIKey is QWQUJXXVMQXQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48F2N10O2/c1-65-17-14-44(62-46-20-39(26-57-30-46)34-2-3-35-28-59-50(23-37(35)18-34)63-52(66)32-4-8-41(54)9-5-32)25-49(65)47-22-36(40-21-45(29-58-27-40)61-43-12-15-56-16-13-43)19-38-24-51(60-31-48(38)47)64-53(67)33-6-10-42(55)11-7-33/h2-11,18-24,26-31,43-44,49,56,61-62H,12-17,25H2,1H3,(H,59,63,66)(H,60,64,67).
What are the key properties of 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide?
4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide has a molecular weight of 895.03 g/mol, XLogP of 10.10, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[8-[4-[[5-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-3-pyridinyl]amino]-1-methylpiperidin-2-yl]-6-[5-(piperidin-4-ylamino)-3-pyridinyl]isoquinolin-3-yl]benzamide is sourced from PubChem (CID 138606165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).