6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide

C27H31FN4O4 — CID 45104862

IUPAC6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOC1(c2ccc(NC(=O)C3CCc4cc(F)cc(-c5c(C)nn(C)c5C)c4O3)cn2)CCOCC1
InChIInChI=1S/C27H31FN4O4/c1-16-24(17(2)32(3)31-16)21-14-19(28)13-18-5-7-22(36-25(18)21)26(33)30-20-6-8-23(29-15-20)27(34-4)9-11-35-12-10-27/h6,8,13-15,22H,5,7,9-12H2,1-4H3,(H,30,33)
InChIKeyMKTSLYJQUBOCAI-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.22
Rot. Bonds5

About 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide

6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 45104862) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID45104862
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOC1(c2ccc(NC(=O)C3CCc4cc(F)cc(-c5c(C)nn(C)c5C)c4O3)cn2)CCOCC1
InChIInChI=1S/C27H31FN4O4/c1-16-24(17(2)32(3)31-16)21-14-19(28)13-18-5-7-22(36-25(18)21)26(33)30-20-6-8-23(29-15-20)27(34-4)9-11-35-12-10-27/h6,8,13-15,22H,5,7,9-12H2,1-4H3,(H,30,33)
InChIKeyMKTSLYJQUBOCAI-UHFFFAOYSA-N
XLogP4.22
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide (CID 45104862) is 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide is COC1(c2ccc(NC(=O)C3CCc4cc(F)cc(-c5c(C)nn(C)c5C)c4O3)cn2)CCOCC1.
What is the InChIKey of 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is MKTSLYJQUBOCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-16-24(17(2)32(3)31-16)21-14-19(28)13-18-5-7-22(36-25(18)21)26(33)30-20-6-8-23(29-15-20)27(34-4)9-11-35-12-10-27/h6,8,13-15,22H,5,7,9-12H2,1-4H3,(H,30,33).
What are the key properties of 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[6-(4-methoxyoxan-4-yl)-3-pyridinyl]-8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 45104862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).