2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide

C27H36N4O2S — CID 166798751

IUPAC2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc(C3CCN(C4CCS(=O)CC4)C3)cc2)cc1C(=O)NC1CCCCC1
InChIInChI=1S/C27H36N4O2S/c28-26-25(27(32)30-23-4-2-1-3-5-23)16-22(17-29-26)20-8-6-19(7-9-20)21-10-13-31(18-21)24-11-14-34(33)15-12-24/h6-9,16-17,21,23-24H,1-5,10-15,18H2,(H2,28,29)(H,30,32)
InChIKeyFFNURVBVJVUULX-UHFFFAOYSA-N
MW480.68 g/mol
LogP4.09
Rot. Bonds5

About 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide

2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 166798751) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide
PubChem CID166798751
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc(C3CCN(C4CCS(=O)CC4)C3)cc2)cc1C(=O)NC1CCCCC1
InChIInChI=1S/C27H36N4O2S/c28-26-25(27(32)30-23-4-2-1-3-5-23)16-22(17-29-26)20-8-6-19(7-9-20)21-10-13-31(18-21)24-11-14-34(33)15-12-24/h6-9,16-17,21,23-24H,1-5,10-15,18H2,(H2,28,29)(H,30,32)
InChIKeyFFNURVBVJVUULX-UHFFFAOYSA-N
XLogP4.09
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide (CID 166798751) is 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide is Nc1ncc(-c2ccc(C3CCN(C4CCS(=O)CC4)C3)cc2)cc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is FFNURVBVJVUULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c28-26-25(27(32)30-23-4-2-1-3-5-23)16-22(17-29-26)20-8-6-19(7-9-20)21-10-13-31(18-21)24-11-14-34(33)15-12-24/h6-9,16-17,21,23-24H,1-5,10-15,18H2,(H2,28,29)(H,30,32).
What are the key properties of 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide?
2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 480.68 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 166798751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).