5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide

C21H22F2N6O5 — CID 25096503

IUPAC5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide
SMILESC[C@@H](COC(F)F)Oc1cc(Oc2cnc(C(=O)N(C)C)cn2)cc(C(=O)Nc2ccn[nH]2)c1
InChIInChI=1S/C21H22F2N6O5/c1-12(11-32-21(22)23)33-14-6-13(19(30)27-17-4-5-26-28-17)7-15(8-14)34-18-10-24-16(9-25-18)20(31)29(2)3/h4-10,12,21H,11H2,1-3H3,(H2,26,27,28,30)/t12-/m0/s1
InChIKeyYDHBOXMEIGIFGZ-LBPRGKRZSA-N
MW476.44 g/mol
LogP2.95
Rot. Bonds10

About 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide

5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide (PubChem CID 25096503) has the molecular formula C21H22F2N6O5 and a molecular weight of 476.44 g/mol. Its IUPAC name is 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide
PubChem CID25096503
Molecular FormulaC21H22F2N6O5
Molecular Weight476.44 g/mol
Exact Mass476.16
IUPAC Name5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide
SMILESC[C@@H](COC(F)F)Oc1cc(Oc2cnc(C(=O)N(C)C)cn2)cc(C(=O)Nc2ccn[nH]2)c1
InChIInChI=1S/C21H22F2N6O5/c1-12(11-32-21(22)23)33-14-6-13(19(30)27-17-4-5-26-28-17)7-15(8-14)34-18-10-24-16(9-25-18)20(31)29(2)3/h4-10,12,21H,11H2,1-3H3,(H2,26,27,28,30)/t12-/m0/s1
InChIKeyYDHBOXMEIGIFGZ-LBPRGKRZSA-N
XLogP2.95
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide?
The IUPAC name of 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide (CID 25096503) is 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide?
The canonical SMILES for 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide is C[C@@H](COC(F)F)Oc1cc(Oc2cnc(C(=O)N(C)C)cn2)cc(C(=O)Nc2ccn[nH]2)c1.
What is the InChIKey of 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide?
The InChIKey is YDHBOXMEIGIFGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F2N6O5/c1-12(11-32-21(22)23)33-14-6-13(19(30)27-17-4-5-26-28-17)7-15(8-14)34-18-10-24-16(9-25-18)20(31)29(2)3/h4-10,12,21H,11H2,1-3H3,(H2,26,27,28,30)/t12-/m0/s1.
What are the key properties of 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide?
5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide has a molecular weight of 476.44 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 25096503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).