6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C30H39FN6O2 — CID 68972353

IUPAC6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)nc1
InChIInChI=1S/C30H39FN6O2/c1-20-8-12-32-17-24(20)19-37(28-7-6-26(39-5)18-34-28)25-10-14-36(15-11-25)22(3)9-13-33-30(38)29-21(2)16-27(31)35-23(29)4/h6-8,12,16-18,22,25H,9-11,13-15,19H2,1-5H3,(H,33,38)
InChIKeyPLSMKNFTJKPDOB-UHFFFAOYSA-N
MW534.68 g/mol
LogP4.62
Rot. Bonds10

About 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 68972353) has the molecular formula C30H39FN6O2 and a molecular weight of 534.68 g/mol. Its IUPAC name is 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID68972353
Molecular FormulaC30H39FN6O2
Molecular Weight534.68 g/mol
Exact Mass534.31
IUPAC Name6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)nc1
InChIInChI=1S/C30H39FN6O2/c1-20-8-12-32-17-24(20)19-37(28-7-6-26(39-5)18-34-28)25-10-14-36(15-11-25)22(3)9-13-33-30(38)29-21(2)16-27(31)35-23(29)4/h6-8,12,16-18,22,25H,9-11,13-15,19H2,1-5H3,(H,33,38)
InChIKeyPLSMKNFTJKPDOB-UHFFFAOYSA-N
XLogP4.62
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 68972353) is 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)nc1.
What is the InChIKey of 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is PLSMKNFTJKPDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O2/c1-20-8-12-32-17-24(20)19-37(28-7-6-26(39-5)18-34-28)25-10-14-36(15-11-25)22(3)9-13-33-30(38)29-21(2)16-27(31)35-23(29)4/h6-8,12,16-18,22,25H,9-11,13-15,19H2,1-5H3,(H,33,38).
What are the key properties of 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-[4-[(5-methoxy-2-pyridinyl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 68972353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).