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

C28H39FN6O3 — CID 170178555

IUPACN-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cnc(CCNCCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)CC1
InChIInChI=1S/C28H39FN6O3/c1-38-25-3-2-22(32-26(25)35-13-5-20(29)6-14-35)27(37)33-23-19-31-21(4-11-30-12-17-36)18-24(23)34-15-9-28(7-8-28)10-16-34/h2-3,18-20,30,36H,4-17H2,1H3,(H,33,37)
InChIKeyWISUYIHKJAKUAQ-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.18
Rot. Bonds10

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

N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide (PubChem CID 170178555) has the molecular formula C28H39FN6O3 and a molecular weight of 526.66 g/mol. Its IUPAC name is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
PubChem CID170178555
Molecular FormulaC28H39FN6O3
Molecular Weight526.66 g/mol
Exact Mass526.31
IUPAC NameN-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cnc(CCNCCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)CC1
InChIInChI=1S/C28H39FN6O3/c1-38-25-3-2-22(32-26(25)35-13-5-20(29)6-14-35)27(37)33-23-19-31-21(4-11-30-12-17-36)18-24(23)34-15-9-28(7-8-28)10-16-34/h2-3,18-20,30,36H,4-17H2,1H3,(H,33,37)
InChIKeyWISUYIHKJAKUAQ-UHFFFAOYSA-N
XLogP3.18
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide (CID 170178555) is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2cnc(CCNCCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)CC1.
What is the InChIKey of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?
The InChIKey is WISUYIHKJAKUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O3/c1-38-25-3-2-22(32-26(25)35-13-5-20(29)6-14-35)27(37)33-23-19-31-21(4-11-30-12-17-36)18-24(23)34-15-9-28(7-8-28)10-16-34/h2-3,18-20,30,36H,4-17H2,1H3,(H,33,37).
What are the key properties of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?
N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[2-(2-hydroxyethylamino)ethyl]-3-pyridinyl]-6-(4-fluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 170178555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).