N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide

C77H81F3N18O3 — CID 138606099

IUPACN-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide
SMILESCC(Cc1cc(-c2cncc(NC3CCN(C(C)Cc4nc(NC(=O)c5ccc(F)cc5)cc5cc(-c6cncc(NC7CCN(C)CC7)n6)ccc45)CC3)n2)cc2cc(NC(=O)C3CC3)ncc12)N1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)C5CC(F)(F)C5)cc4c3)n2)CC1
InChIInChI=1S/C77H81F3N18O3/c1-45(97-22-16-60(17-23-97)87-72-43-81-39-65(90-72)49-6-7-51-37-84-68(32-52(51)28-49)94-76(101)57-35-77(79,80)36-57)26-53-30-56(31-55-33-69(85-38-63(53)55)93-74(99)47-4-5-47)67-41-83-44-73(92-67)88-61-18-24-98(25-19-61)46(2)27-64-62-13-10-50(66-40-82-42-71(91-66)86-59-14-20-96(3)21-15-59)29-54(62)34-70(89-64)95-75(100)48-8-11-58(78)12-9-48/h6-13,28-34,37-47,57,59-61H,4-5,14-27,35-36H2,1-3H3,(H,86,91)(H,87,90)(H,88,92)(H,84,94,101)(H,85,93,99)(H,89,95,100)
InChIKeyZMRMITQCTBKTPN-UHFFFAOYSA-N
MW1363.61 g/mol
LogP12.95
Rot. Bonds21

About N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide

N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide (PubChem CID 138606099) has the molecular formula C77H81F3N18O3 and a molecular weight of 1363.61 g/mol. Its IUPAC name is N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide
PubChem CID138606099
Molecular FormulaC77H81F3N18O3
Molecular Weight1363.61 g/mol
Exact Mass1362.67
IUPAC NameN-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide
SMILESCC(Cc1cc(-c2cncc(NC3CCN(C(C)Cc4nc(NC(=O)c5ccc(F)cc5)cc5cc(-c6cncc(NC7CCN(C)CC7)n6)ccc45)CC3)n2)cc2cc(NC(=O)C3CC3)ncc12)N1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)C5CC(F)(F)C5)cc4c3)n2)CC1
InChIInChI=1S/C77H81F3N18O3/c1-45(97-22-16-60(17-23-97)87-72-43-81-39-65(90-72)49-6-7-51-37-84-68(32-52(51)28-49)94-76(101)57-35-77(79,80)36-57)26-53-30-56(31-55-33-69(85-38-63(53)55)93-74(99)47-4-5-47)67-41-83-44-73(92-67)88-61-18-24-98(25-19-61)46(2)27-64-62-13-10-50(66-40-82-42-71(91-66)86-59-14-20-96(3)21-15-59)29-54(62)34-70(89-64)95-75(100)48-8-11-58(78)12-9-48/h6-13,28-34,37-47,57,59-61H,4-5,14-27,35-36H2,1-3H3,(H,86,91)(H,87,90)(H,88,92)(H,84,94,101)(H,85,93,99)(H,89,95,100)
InChIKeyZMRMITQCTBKTPN-UHFFFAOYSA-N
XLogP12.95
TPSA249.12 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001363.61
LogP ≤ 512.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide (CID 138606099) is N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide is CC(Cc1cc(-c2cncc(NC3CCN(C(C)Cc4nc(NC(=O)c5ccc(F)cc5)cc5cc(-c6cncc(NC7CCN(C)CC7)n6)ccc45)CC3)n2)cc2cc(NC(=O)C3CC3)ncc12)N1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)C5CC(F)(F)C5)cc4c3)n2)CC1.
What is the InChIKey of N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide?
The InChIKey is ZMRMITQCTBKTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H81F3N18O3/c1-45(97-22-16-60(17-23-97)87-72-43-81-39-65(90-72)49-6-7-51-37-84-68(32-52(51)28-49)94-76(101)57-35-77(79,80)36-57)26-53-30-56(31-55-33-69(85-38-63(53)55)93-74(99)47-4-5-47)67-41-83-44-73(92-67)88-61-18-24-98(25-19-61)46(2)27-64-62-13-10-50(66-40-82-42-71(91-66)86-59-14-20-96(3)21-15-59)29-54(62)34-70(89-64)95-75(100)48-8-11-58(78)12-9-48/h6-13,28-34,37-47,57,59-61H,4-5,14-27,35-36H2,1-3H3,(H,86,91)(H,87,90)(H,88,92)(H,84,94,101)(H,85,93,99)(H,89,95,100).
What are the key properties of N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide?
N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide has a molecular weight of 1363.61 g/mol, XLogP of 12.95, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[[6-[3-(cyclopropanecarbonylamino)-8-[2-[4-[[6-[3-[(3,3-difluorocyclobutanecarbonyl)amino]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]isoquinolin-6-yl]pyrazin-2-yl]amino]piperidin-1-yl]propyl]-6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 138606099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).