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

C27H30ClF2N9O4S — CID 171775305

IUPACN-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide
SMILESNCCNC(=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/C27H30ClF2N9O4S/c28-23-11-17(27(29,30)22-15-34-21(14-35-22)26(41)33-6-5-31)12-24(36-23)37-7-9-38(10-8-37)44(42,43)20-3-1-19(2-4-20)39-16-18(32)13-25(39)40/h1-4,11-12,14-15,18H,5-10,13,16,31-32H2,(H,33,41)/t18-/m1/s1
InChIKeyMQZLKJFOJUTNHU-GOSISDBHSA-N
MW650.11 g/mol
LogP0.93
Rot. Bonds9

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

N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide (PubChem CID 171775305) has the molecular formula C27H30ClF2N9O4S and a molecular weight of 650.11 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide
PubChem CID171775305
Molecular FormulaC27H30ClF2N9O4S
Molecular Weight650.11 g/mol
Exact Mass649.18
IUPAC NameN-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide
SMILESNCCNC(=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/C27H30ClF2N9O4S/c28-23-11-17(27(29,30)22-15-34-21(14-35-22)26(41)33-6-5-31)12-24(36-23)37-7-9-38(10-8-37)44(42,43)20-3-1-19(2-4-20)39-16-18(32)13-25(39)40/h1-4,11-12,14-15,18H,5-10,13,16,31-32H2,(H,33,41)/t18-/m1/s1
InChIKeyMQZLKJFOJUTNHU-GOSISDBHSA-N
XLogP0.93
TPSA180.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.11
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide (CID 171775305) is N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide is NCCNC(=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 N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide?
The InChIKey is MQZLKJFOJUTNHU-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30ClF2N9O4S/c28-23-11-17(27(29,30)22-15-34-21(14-35-22)26(41)33-6-5-31)12-24(36-23)37-7-9-38(10-8-37)44(42,43)20-3-1-19(2-4-20)39-16-18(32)13-25(39)40/h1-4,11-12,14-15,18H,5-10,13,16,31-32H2,(H,33,41)/t18-/m1/s1.
What are the key properties of N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide?
N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide has a molecular weight of 650.11 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 171775305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).