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

C28H32ClF2N9O4S — CID 171775348

IUPAC5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyrazine-2-carboxamide
SMILESNCCCNC(=O)c1cnc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)cn1
InChIInChI=1S/C28H32ClF2N9O4S/c29-24-12-18(28(30,31)23-16-35-22(15-36-23)27(42)34-7-1-6-32)13-25(37-24)38-8-10-39(11-9-38)45(43,44)21-4-2-20(3-5-21)40-17-19(33)14-26(40)41/h2-5,12-13,15-16,19H,1,6-11,14,17,32-33H2,(H,34,42)/t19-/m1/s1
InChIKeyGBNWPIOCGIGUFV-LJQANCHMSA-N
MW664.14 g/mol
LogP1.32
Rot. Bonds10

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

5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyrazine-2-carboxamide (PubChem CID 171775348) has the molecular formula C28H32ClF2N9O4S and a molecular weight of 664.14 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-aminopropyl)pyrazine-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-aminopropyl)pyrazine-2-carboxamide
PubChem CID171775348
Molecular FormulaC28H32ClF2N9O4S
Molecular Weight664.14 g/mol
Exact Mass663.20
IUPAC Name5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyrazine-2-carboxamide
SMILESNCCCNC(=O)c1cnc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)cn1
InChIInChI=1S/C28H32ClF2N9O4S/c29-24-12-18(28(30,31)23-16-35-22(15-36-23)27(42)34-7-1-6-32)13-25(37-24)38-8-10-39(11-9-38)45(43,44)21-4-2-20(3-5-21)40-17-19(33)14-26(40)41/h2-5,12-13,15-16,19H,1,6-11,14,17,32-33H2,(H,34,42)/t19-/m1/s1
InChIKeyGBNWPIOCGIGUFV-LJQANCHMSA-N
XLogP1.32
TPSA180.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.14
LogP ≤ 51.32
H-Bond Donors ≤ 53
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'}

Analyze 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-aminopropyl)pyrazine-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-aminopropyl)pyrazine-2-carboxamide (CID 171775348) is 5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyrazine-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-aminopropyl)pyrazine-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-aminopropyl)pyrazine-2-carboxamide is NCCCNC(=O)c1cnc(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-aminopropyl)pyrazine-2-carboxamide?
The InChIKey is GBNWPIOCGIGUFV-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32ClF2N9O4S/c29-24-12-18(28(30,31)23-16-35-22(15-36-23)27(42)34-7-1-6-32)13-25(37-24)38-8-10-39(11-9-38)45(43,44)21-4-2-20(3-5-21)40-17-19(33)14-26(40)41/h2-5,12-13,15-16,19H,1,6-11,14,17,32-33H2,(H,34,42)/t19-/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-aminopropyl)pyrazine-2-carboxamide?
5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyrazine-2-carboxamide has a molecular weight of 664.14 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-aminopropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 171775348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).