N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide

C47H46ClFN8O2 — CID 143696114

IUPACN-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide
SMILESCCC(c1ccc(C(=O)N(Cc2ccc(N/C=C\N)nc2)c2ccc(F)cc2)cc1)c1ccc(N(Cc2ccc(N3CCC(N)C3)nc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C47H46ClFN8O2/c1-2-43(34-5-7-36(8-6-34)46(58)57(42-19-15-39(49)16-20-42)29-32-3-21-44(53-27-32)52-25-24-50)35-11-17-41(18-12-35)56(47(59)37-9-13-38(48)14-10-37)30-33-4-22-45(54-28-33)55-26-23-40(51)31-55/h3-22,24-25,27-28,40,43H,2,23,26,29-31,50-51H2,1H3,(H,52,53)/b25-24-
InChIKeyIDYOCIKMKFHDLE-IZHYLOQSSA-N
MW809.39 g/mol
LogP8.88
Rot. Bonds14

About N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide

N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide (PubChem CID 143696114) has the molecular formula C47H46ClFN8O2 and a molecular weight of 809.39 g/mol. Its IUPAC name is N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide
PubChem CID143696114
Molecular FormulaC47H46ClFN8O2
Molecular Weight809.39 g/mol
Exact Mass808.34
IUPAC NameN-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide
SMILESCCC(c1ccc(C(=O)N(Cc2ccc(N/C=C\N)nc2)c2ccc(F)cc2)cc1)c1ccc(N(Cc2ccc(N3CCC(N)C3)nc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C47H46ClFN8O2/c1-2-43(34-5-7-36(8-6-34)46(58)57(42-19-15-39(49)16-20-42)29-32-3-21-44(53-27-32)52-25-24-50)35-11-17-41(18-12-35)56(47(59)37-9-13-38(48)14-10-37)30-33-4-22-45(54-28-33)55-26-23-40(51)31-55/h3-22,24-25,27-28,40,43H,2,23,26,29-31,50-51H2,1H3,(H,52,53)/b25-24-
InChIKeyIDYOCIKMKFHDLE-IZHYLOQSSA-N
XLogP8.88
TPSA133.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.39
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide (CID 143696114) is N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide is CCC(c1ccc(C(=O)N(Cc2ccc(N/C=C\N)nc2)c2ccc(F)cc2)cc1)c1ccc(N(Cc2ccc(N3CCC(N)C3)nc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is IDYOCIKMKFHDLE-IZHYLOQSSA-N. The full InChI is InChI=1S/C47H46ClFN8O2/c1-2-43(34-5-7-36(8-6-34)46(58)57(42-19-15-39(49)16-20-42)29-32-3-21-44(53-27-32)52-25-24-50)35-11-17-41(18-12-35)56(47(59)37-9-13-38(48)14-10-37)30-33-4-22-45(54-28-33)55-26-23-40(51)31-55/h3-22,24-25,27-28,40,43H,2,23,26,29-31,50-51H2,1H3,(H,52,53)/b25-24-.
What are the key properties of N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide?
N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 809.39 g/mol, XLogP of 8.88, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[(Z)-2-aminoethenyl]amino]-3-pyridinyl]methyl]-4-[1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl-(4-chlorobenzoyl)amino]phenyl]propyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 143696114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).