N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide

C30H36ClF2N9O4S — CID 171775318

IUPACN-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide
SMILESNCCNCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)nc1
InChIInChI=1S/C30H36ClF2N9O4S/c31-26-15-21(30(32,33)25-6-1-20(18-38-25)29(44)37-10-9-36-8-7-34)16-27(39-26)40-11-13-41(14-12-40)47(45,46)24-4-2-23(3-5-24)42-19-22(35)17-28(42)43/h1-6,15-16,18,22,36H,7-14,17,19,34-35H2,(H,37,44)/t22-/m1/s1
InChIKeyYWPUHGPBRKXQDB-JOCHJYFZSA-N
MW692.19 g/mol
LogP1.12
Rot. Bonds12

About N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide

N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide (PubChem CID 171775318) has the molecular formula C30H36ClF2N9O4S and a molecular weight of 692.19 g/mol. Its IUPAC name is N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide
PubChem CID171775318
Molecular FormulaC30H36ClF2N9O4S
Molecular Weight692.19 g/mol
Exact Mass691.23
IUPAC NameN-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide
SMILESNCCNCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)nc1
InChIInChI=1S/C30H36ClF2N9O4S/c31-26-15-21(30(32,33)25-6-1-20(18-38-25)29(44)37-10-9-36-8-7-34)16-27(39-26)40-11-13-41(14-12-40)47(45,46)24-4-2-23(3-5-24)42-19-22(35)17-28(42)43/h1-6,15-16,18,22,36H,7-14,17,19,34-35H2,(H,37,44)/t22-/m1/s1
InChIKeyYWPUHGPBRKXQDB-JOCHJYFZSA-N
XLogP1.12
TPSA179.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.19
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide (CID 171775318) is N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide is NCCNCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)nc1.
What is the InChIKey of N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide?
The InChIKey is YWPUHGPBRKXQDB-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36ClF2N9O4S/c31-26-15-21(30(32,33)25-6-1-20(18-38-25)29(44)37-10-9-36-8-7-34)16-27(39-26)40-11-13-41(14-12-40)47(45,46)24-4-2-23(3-5-24)42-19-22(35)17-28(42)43/h1-6,15-16,18,22,36H,7-14,17,19,34-35H2,(H,37,44)/t22-/m1/s1.
What are the key properties of N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide?
N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide has a molecular weight of 692.19 g/mol, XLogP of 1.12, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylamino)ethyl]-6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyridine-3-carboxamide is sourced from PubChem (CID 171775318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).