N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide

C27H35N5O4S — CID 71119184

IUPACN-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(CNS(C)(=O)=O)cc3)c(C)c2C#N)CC1C
InChIInChI=1S/C27H35N5O4S/c1-18-17-31(12-13-32(18)24(33)11-14-36-3)27-23(15-28)19(2)25(26(30-27)22-9-10-22)21-7-5-20(6-8-21)16-29-37(4,34)35/h5-8,18,22,29H,9-14,16-17H2,1-4H3
InChIKeyIROGVSJCDJCHQR-UHFFFAOYSA-N
MW525.68 g/mol
LogP2.93
Rot. Bonds9

About N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide

N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide (PubChem CID 71119184) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide
PubChem CID71119184
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC NameN-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(CNS(C)(=O)=O)cc3)c(C)c2C#N)CC1C
InChIInChI=1S/C27H35N5O4S/c1-18-17-31(12-13-32(18)24(33)11-14-36-3)27-23(15-28)19(2)25(26(30-27)22-9-10-22)21-7-5-20(6-8-21)16-29-37(4,34)35/h5-8,18,22,29H,9-14,16-17H2,1-4H3
InChIKeyIROGVSJCDJCHQR-UHFFFAOYSA-N
XLogP2.93
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 90301761
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 71119229
6-cyclopropyl-5-(6-fluoro-3-pyridinyl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 90305570
N-[[3-[5-amino-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide
CID 71137140
6-cyclopropyl-5-(4-fluorophenyl)-4-(methoxymethyl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71118923
6-cyclopropyl-5-isoquinolin-5-yl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 90301779
N-[4-[5-amino-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]acetamide
CID 71131460
1-[(2R)-4-(3-amino-6-cyclopropyl-4-methyl-5-pyridin-4-yl-2-pyridinyl)-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 71136839
5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane
CID 157310948
1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300122
N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide (CID 71119184) is N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(CNS(C)(=O)=O)cc3)c(C)c2C#N)CC1C.
What is the InChIKey of N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide?
The InChIKey is IROGVSJCDJCHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-18-17-31(12-13-32(18)24(33)11-14-36-3)27-23(15-28)19(2)25(26(30-27)22-9-10-22)21-7-5-20(6-8-21)16-29-37(4,34)35/h5-8,18,22,29H,9-14,16-17H2,1-4H3.
What are the key properties of N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide?
N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide has a molecular weight of 525.68 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 71119184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).