N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide

C31H35N5O5S2 — CID 90301437

IUPACN-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide
SMILESC=CS(=O)(=O)N(c1cccc(-c2c(C3CC3)nc(N3CCN(C(=O)C4CC4)[C@H](C4CC4)C3)c(C#N)c2C)c1)S(=O)(=O)C=C
InChIInChI=1S/C31H35N5O5S2/c1-4-42(38,39)36(43(40,41)5-2)25-8-6-7-24(17-25)28-20(3)26(18-32)30(33-29(28)22-11-12-22)34-15-16-35(31(37)23-13-14-23)27(19-34)21-9-10-21/h4-8,17,21-23,27H,1-2,9-16,19H2,3H3/t27-/m0/s1
InChIKeyOXTNCWYTQGCIHX-MHZLTWQESA-N
MW621.79 g/mol
LogP4.40
Rot. Bonds10

About N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide

N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide (PubChem CID 90301437) has the molecular formula C31H35N5O5S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide
PubChem CID90301437
Molecular FormulaC31H35N5O5S2
Molecular Weight621.79 g/mol
Exact Mass621.21
IUPAC NameN-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide
SMILESC=CS(=O)(=O)N(c1cccc(-c2c(C3CC3)nc(N3CCN(C(=O)C4CC4)[C@H](C4CC4)C3)c(C#N)c2C)c1)S(=O)(=O)C=C
InChIInChI=1S/C31H35N5O5S2/c1-4-42(38,39)36(43(40,41)5-2)25-8-6-7-24(17-25)28-20(3)26(18-32)30(33-29(28)22-11-12-22)34-15-16-35(31(37)23-13-14-23)27(19-34)21-9-10-21/h4-8,17,21-23,27H,1-2,9-16,19H2,3H3/t27-/m0/s1
InChIKeyOXTNCWYTQGCIHX-MHZLTWQESA-N
XLogP4.40
TPSA131.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.79
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide with MolForge

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Related Compounds

N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide
CID 89288280
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)-4-methylpyridine-3-carbonitrile
CID 90301830
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 71119229
6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile
CID 90301363
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile
CID 89288238
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile
CID 89288383
6-cyclopropyl-2-[3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile
CID 89288384
5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 89288317
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile
CID 89288323
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 135292230
5-(2-amino-6-ethenylpyrimidin-4-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288284
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 71119303

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide?
The IUPAC name of N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide (CID 90301437) is N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide.
What is the SMILES notation for N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide?
The canonical SMILES for N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide is C=CS(=O)(=O)N(c1cccc(-c2c(C3CC3)nc(N3CCN(C(=O)C4CC4)[C@H](C4CC4)C3)c(C#N)c2C)c1)S(=O)(=O)C=C.
What is the InChIKey of N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide?
The InChIKey is OXTNCWYTQGCIHX-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N5O5S2/c1-4-42(38,39)36(43(40,41)5-2)25-8-6-7-24(17-25)28-20(3)26(18-32)30(33-29(28)22-11-12-22)34-15-16-35(31(37)23-13-14-23)27(19-34)21-9-10-21/h4-8,17,21-23,27H,1-2,9-16,19H2,3H3/t27-/m0/s1.
What are the key properties of N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide?
N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide has a molecular weight of 621.79 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide is sourced from PubChem (CID 90301437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).