N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C25H34N6O5S — CID 165378225

IUPACN-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nn(-c3cnn(CC4C[C@@H](C)O[C@@H](C)C4)c3)c3c2CCOCC3)cc1NS(C)(=O)=O
InChIInChI=1S/C25H34N6O5S/c1-16-9-18(10-17(2)36-16)14-30-15-20(13-27-30)31-23-6-8-35-7-5-21(23)24(28-31)19-11-22(29-37(4,32)33)25(34-3)26-12-19/h11-13,15-18,29H,5-10,14H2,1-4H3/t16-,17+,18?
InChIKeyKXBDOVIRZQHXCI-JWTNVVGKSA-N
MW530.65 g/mol
LogP2.83
Rot. Bonds7

About N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 165378225) has the molecular formula C25H34N6O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID165378225
Molecular FormulaC25H34N6O5S
Molecular Weight530.65 g/mol
Exact Mass530.23
IUPAC NameN-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nn(-c3cnn(CC4C[C@@H](C)O[C@@H](C)C4)c3)c3c2CCOCC3)cc1NS(C)(=O)=O
InChIInChI=1S/C25H34N6O5S/c1-16-9-18(10-17(2)36-16)14-30-15-20(13-27-30)31-23-6-8-35-7-5-21(23)24(28-31)19-11-22(29-37(4,32)33)25(34-3)26-12-19/h11-13,15-18,29H,5-10,14H2,1-4H3/t16-,17+,18?
InChIKeyKXBDOVIRZQHXCI-JWTNVVGKSA-N
XLogP2.83
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 165378225) is N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nn(-c3cnn(CC4C[C@@H](C)O[C@@H](C)C4)c3)c3c2CCOCC3)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is KXBDOVIRZQHXCI-JWTNVVGKSA-N. The full InChI is InChI=1S/C25H34N6O5S/c1-16-9-18(10-17(2)36-16)14-30-15-20(13-27-30)31-23-6-8-35-7-5-21(23)24(28-31)19-11-22(29-37(4,32)33)25(34-3)26-12-19/h11-13,15-18,29H,5-10,14H2,1-4H3/t16-,17+,18?.
What are the key properties of N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 530.65 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[1-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 165378225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).