5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide

C30H35ClF2N8O4S — CID 171775390

IUPAC5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide
SMILESCNCCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)cn1
InChIInChI=1S/C30H35ClF2N8O4S/c1-35-9-2-10-36-29(43)25-8-3-20(18-37-25)30(32,33)21-15-26(31)38-27(16-21)39-11-13-40(14-12-39)46(44,45)24-6-4-23(5-7-24)41-19-22(34)17-28(41)42/h3-8,15-16,18,22,35H,2,9-14,17,19,34H2,1H3,(H,36,43)/t22-/m1/s1
InChIKeyYZLLLINYZDIVSK-JOCHJYFZSA-N
MW677.18 g/mol
LogP2.18
Rot. Bonds11

About 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide

5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide (PubChem CID 171775390) has the molecular formula C30H35ClF2N8O4S and a molecular weight of 677.18 g/mol. Its IUPAC name is 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide
PubChem CID171775390
Molecular FormulaC30H35ClF2N8O4S
Molecular Weight677.18 g/mol
Exact Mass676.22
IUPAC Name5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide
SMILESCNCCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)cn1
InChIInChI=1S/C30H35ClF2N8O4S/c1-35-9-2-10-36-29(43)25-8-3-20(18-37-25)30(32,33)21-15-26(31)38-27(16-21)39-11-13-40(14-12-39)46(44,45)24-6-4-23(5-7-24)41-19-22(34)17-28(41)42/h3-8,15-16,18,22,35H,2,9-14,17,19,34H2,1H3,(H,36,43)/t22-/m1/s1
InChIKeyYZLLLINYZDIVSK-JOCHJYFZSA-N
XLogP2.18
TPSA153.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.18
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide (CID 171775390) is 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide is CNCCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)cn1.
What is the InChIKey of 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide?
The InChIKey is YZLLLINYZDIVSK-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H35ClF2N8O4S/c1-35-9-2-10-36-29(43)25-8-3-20(18-37-25)30(32,33)21-15-26(31)38-27(16-21)39-11-13-40(14-12-39)46(44,45)24-6-4-23(5-7-24)41-19-22(34)17-28(41)42/h3-8,15-16,18,22,35H,2,9-14,17,19,34H2,1H3,(H,36,43)/t22-/m1/s1.
What are the key properties of 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide?
5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide has a molecular weight of 677.18 g/mol, XLogP of 2.18, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-[3-(methylamino)propyl]pyridine-2-carboxamide is sourced from PubChem (CID 171775390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).