3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide

C20H26F2N6O6 — CID 169141314

IUPAC3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(OCC(F)F)cc1C(=O)Nc1cc([C@H]2C[C@@H](OC(O)NC34CC(O)(C3)C4)CO2)[nH]n1
InChIInChI=1S/C20H26F2N6O6/c1-28-12(4-16(27-28)33-6-14(21)22)17(29)23-15-3-11(25-26-15)13-2-10(5-32-13)34-18(30)24-19-7-20(31,8-19)9-19/h3-4,10,13-14,18,24,30-31H,2,5-9H2,1H3,(H2,23,25,26,29)/t10-,13-,18?,19?,20?/m1/s1
InChIKeySNEQSOOVXCDGTJ-TWMWECEOSA-N
MW484.46 g/mol
LogP0.42
Rot. Bonds10

About 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide

3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 169141314) has the molecular formula C20H26F2N6O6 and a molecular weight of 484.46 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID169141314
Molecular FormulaC20H26F2N6O6
Molecular Weight484.46 g/mol
Exact Mass484.19
IUPAC Name3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(OCC(F)F)cc1C(=O)Nc1cc([C@H]2C[C@@H](OC(O)NC34CC(O)(C3)C4)CO2)[nH]n1
InChIInChI=1S/C20H26F2N6O6/c1-28-12(4-16(27-28)33-6-14(21)22)17(29)23-15-3-11(25-26-15)13-2-10(5-32-13)34-18(30)24-19-7-20(31,8-19)9-19/h3-4,10,13-14,18,24,30-31H,2,5-9H2,1H3,(H2,23,25,26,29)/t10-,13-,18?,19?,20?/m1/s1
InChIKeySNEQSOOVXCDGTJ-TWMWECEOSA-N
XLogP0.42
TPSA155.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (CID 169141314) is 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is Cn1nc(OCC(F)F)cc1C(=O)Nc1cc([C@H]2C[C@@H](OC(O)NC34CC(O)(C3)C4)CO2)[nH]n1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is SNEQSOOVXCDGTJ-TWMWECEOSA-N. The full InChI is InChI=1S/C20H26F2N6O6/c1-28-12(4-16(27-28)33-6-14(21)22)17(29)23-15-3-11(25-26-15)13-2-10(5-32-13)34-18(30)24-19-7-20(31,8-19)9-19/h3-4,10,13-14,18,24,30-31H,2,5-9H2,1H3,(H2,23,25,26,29)/t10-,13-,18?,19?,20?/m1/s1.
What are the key properties of 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 484.46 g/mol, XLogP of 0.42, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[5-[(2R,4R)-4-[hydroxy-[(3-hydroxy-1-bicyclo[1.1.1]pentanyl)amino]methoxy]oxolan-2-yl]-1H-pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 169141314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).