N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide

C31H33FN6O3 — CID 175395267

IUPACN-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide
SMILESCCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cn3)CC2)cc1NC(=O)c1ccc(C2CNCCO2)nc1
InChIInChI=1S/C31H33FN6O3/c1-3-22-14-20(2)24(30(40)38-11-8-31(32,9-12-38)28-7-4-21(16-33)17-36-28)15-26(22)37-29(39)23-5-6-25(35-18-23)27-19-34-10-13-41-27/h4-7,14-15,17-18,27,34H,3,8-13,19H2,1-2H3,(H,37,39)
InChIKeyQXFBCVMNMBKZBV-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.23
Rot. Bonds6

About N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide

N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide (PubChem CID 175395267) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide
PubChem CID175395267
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC NameN-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide
SMILESCCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cn3)CC2)cc1NC(=O)c1ccc(C2CNCCO2)nc1
InChIInChI=1S/C31H33FN6O3/c1-3-22-14-20(2)24(30(40)38-11-8-31(32,9-12-38)28-7-4-21(16-33)17-36-28)15-26(22)37-29(39)23-5-6-25(35-18-23)27-19-34-10-13-41-27/h4-7,14-15,17-18,27,34H,3,8-13,19H2,1-2H3,(H,37,39)
InChIKeyQXFBCVMNMBKZBV-UHFFFAOYSA-N
XLogP4.23
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide (CID 175395267) is N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide is CCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cn3)CC2)cc1NC(=O)c1ccc(C2CNCCO2)nc1.
What is the InChIKey of N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide?
The InChIKey is QXFBCVMNMBKZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-3-22-14-20(2)24(30(40)38-11-8-31(32,9-12-38)28-7-4-21(16-33)17-36-28)15-26(22)37-29(39)23-5-6-25(35-18-23)27-19-34-10-13-41-27/h4-7,14-15,17-18,27,34H,3,8-13,19H2,1-2H3,(H,37,39).
What are the key properties of N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide?
N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 175395267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).