6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C27H37ClN6OS — CID 89014915

IUPAC6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCCN/C(=C\C#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C27H37ClN6OS/c1-5-30-25(6-11-29)34(17-22-10-15-36-18-22)23-8-13-33(14-9-23)20(3)7-12-31-27(35)26-19(2)16-24(28)32-21(26)4/h6,10,15-16,18,20,23,30H,5,7-9,12-14,17H2,1-4H3,(H,31,35)/b25-6+/t20-/m1/s1
InChIKeyLDPGGNWYUVLMDP-RRVGCWJASA-N
MW529.15 g/mol
LogP4.86
Rot. Bonds11

About 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 89014915) has the molecular formula C27H37ClN6OS and a molecular weight of 529.15 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID89014915
Molecular FormulaC27H37ClN6OS
Molecular Weight529.15 g/mol
Exact Mass528.24
IUPAC Name6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCCN/C(=C\C#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C27H37ClN6OS/c1-5-30-25(6-11-29)34(17-22-10-15-36-18-22)23-8-13-33(14-9-23)20(3)7-12-31-27(35)26-19(2)16-24(28)32-21(26)4/h6,10,15-16,18,20,23,30H,5,7-9,12-14,17H2,1-4H3,(H,31,35)/b25-6+/t20-/m1/s1
InChIKeyLDPGGNWYUVLMDP-RRVGCWJASA-N
XLogP4.86
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.15
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 89014915) is 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is CCN/C(=C\C#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is LDPGGNWYUVLMDP-RRVGCWJASA-N. The full InChI is InChI=1S/C27H37ClN6OS/c1-5-30-25(6-11-29)34(17-22-10-15-36-18-22)23-8-13-33(14-9-23)20(3)7-12-31-27(35)26-19(2)16-24(28)32-21(26)4/h6,10,15-16,18,20,23,30H,5,7-9,12-14,17H2,1-4H3,(H,31,35)/b25-6+/t20-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 529.15 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 89014915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).