N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide

C24H30F2N6O3S — CID 170178554

IUPACN-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cnc(SNCCO)cc2N2CCC3(CC2)CC3)nc1N1CC(F)(F)C1
InChIInChI=1S/C24H30F2N6O3S/c1-35-19-3-2-16(29-21(19)32-14-24(25,26)15-32)22(34)30-17-13-27-20(36-28-8-11-33)12-18(17)31-9-6-23(4-5-23)7-10-31/h2-3,12-13,28,33H,4-11,14-15H2,1H3,(H,30,34)
InChIKeyDNRLZSBYJJTUMV-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.16
Rot. Bonds9

About N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide

N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide (PubChem CID 170178554) has the molecular formula C24H30F2N6O3S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide
PubChem CID170178554
Molecular FormulaC24H30F2N6O3S
Molecular Weight520.61 g/mol
Exact Mass520.21
IUPAC NameN-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cnc(SNCCO)cc2N2CCC3(CC2)CC3)nc1N1CC(F)(F)C1
InChIInChI=1S/C24H30F2N6O3S/c1-35-19-3-2-16(29-21(19)32-14-24(25,26)15-32)22(34)30-17-13-27-20(36-28-8-11-33)12-18(17)31-9-6-23(4-5-23)7-10-31/h2-3,12-13,28,33H,4-11,14-15H2,1H3,(H,30,34)
InChIKeyDNRLZSBYJJTUMV-UHFFFAOYSA-N
XLogP3.16
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide (CID 170178554) is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2cnc(SNCCO)cc2N2CCC3(CC2)CC3)nc1N1CC(F)(F)C1.
What is the InChIKey of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide?
The InChIKey is DNRLZSBYJJTUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O3S/c1-35-19-3-2-16(29-21(19)32-14-24(25,26)15-32)22(34)30-17-13-27-20(36-28-8-11-33)12-18(17)31-9-6-23(4-5-23)7-10-31/h2-3,12-13,28,33H,4-11,14-15H2,1H3,(H,30,34).
What are the key properties of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide?
N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 170178554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).