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CVKPHVLWFARMTA-UHFFFAOYSA-N

C20H18F2N8O2S — CID 135186621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[5-[2-(aminomethyl)-6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNCC1CNc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2S1
InChIInChI=1S/C20H18F2N8O2S/c21-20(22)32-15-5-13-16(33-10(6-23)7-25-13)4-11(15)17-14(9-26-29-17)28-19(31)12-8-27-30-3-1-2-24-18(12)30/h1-5,8-10,20,25H,6-7,23H2,(H,26,29)(H,28,31)
InChIKeyCVKPHVLWFARMTA-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.82
Rot. Bonds6

About CVKPHVLWFARMTA-UHFFFAOYSA-N

CVKPHVLWFARMTA-UHFFFAOYSA-N (PubChem CID 135186621) has the molecular formula C20H18F2N8O2S and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[5-[2-(aminomethyl)-6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameCVKPHVLWFARMTA-UHFFFAOYSA-N
PubChem CID135186621
Molecular FormulaC20H18F2N8O2S
Molecular Weight472.48 g/mol
Exact Mass472.12
IUPAC NameN-[5-[2-(aminomethyl)-6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNCC1CNc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2S1
InChIInChI=1S/C20H18F2N8O2S/c21-20(22)32-15-5-13-16(33-10(6-23)7-25-13)4-11(15)17-14(9-26-29-17)28-19(31)12-8-27-30-3-1-2-24-18(12)30/h1-5,8-10,20,25H,6-7,23H2,(H,26,29)(H,28,31)
InChIKeyCVKPHVLWFARMTA-UHFFFAOYSA-N
XLogP2.82
TPSA135.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CVKPHVLWFARMTA-UHFFFAOYSA-N?
The IUPAC name of CVKPHVLWFARMTA-UHFFFAOYSA-N (CID 135186621) is N-[5-[2-(aminomethyl)-6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for CVKPHVLWFARMTA-UHFFFAOYSA-N?
The canonical SMILES for CVKPHVLWFARMTA-UHFFFAOYSA-N is NCC1CNc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2S1.
What is the InChIKey of CVKPHVLWFARMTA-UHFFFAOYSA-N?
The InChIKey is CVKPHVLWFARMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N8O2S/c21-20(22)32-15-5-13-16(33-10(6-23)7-25-13)4-11(15)17-14(9-26-29-17)28-19(31)12-8-27-30-3-1-2-24-18(12)30/h1-5,8-10,20,25H,6-7,23H2,(H,26,29)(H,28,31).
What are the key properties of CVKPHVLWFARMTA-UHFFFAOYSA-N?
CVKPHVLWFARMTA-UHFFFAOYSA-N has a molecular weight of 472.48 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CVKPHVLWFARMTA-UHFFFAOYSA-N is sourced from PubChem (CID 135186621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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