1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

C20H32F2N4O6 — CID 155995690

IUPAC1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccnn2C(F)F)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C20H32F2N4O6/c1-14(27)25-10-5-9-24(19(30)15-6-7-23-26(15)20(21)22)8-3-4-11-32-13-16(28)18(29)17(12-25)31-2/h6-7,16-18,20,28-29H,3-5,8-13H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyOGUNFIIKERPEAA-BZSNNMDCSA-N
MW462.49 g/mol
LogP0.51
Rot. Bonds3

About 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (PubChem CID 155995690) has the molecular formula C20H32F2N4O6 and a molecular weight of 462.49 g/mol. Its IUPAC name is 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone.

Molecular Properties

Compound Name1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
PubChem CID155995690
Molecular FormulaC20H32F2N4O6
Molecular Weight462.49 g/mol
Exact Mass462.23
IUPAC Name1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccnn2C(F)F)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C20H32F2N4O6/c1-14(27)25-10-5-9-24(19(30)15-6-7-23-26(15)20(21)22)8-3-4-11-32-13-16(28)18(29)17(12-25)31-2/h6-7,16-18,20,28-29H,3-5,8-13H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyOGUNFIIKERPEAA-BZSNNMDCSA-N
XLogP0.51
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The IUPAC name of 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (CID 155995690) is 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone.
What is the SMILES notation for 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The canonical SMILES for 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccnn2C(F)F)CCCCOC[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The InChIKey is OGUNFIIKERPEAA-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H32F2N4O6/c1-14(27)25-10-5-9-24(19(30)15-6-7-23-26(15)20(21)22)8-3-4-11-32-13-16(28)18(29)17(12-25)31-2/h6-7,16-18,20,28-29H,3-5,8-13H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone has a molecular weight of 462.49 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is sourced from PubChem (CID 155995690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).