propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate

C16H26FN5O4S — CID 123231016

IUPACpropan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CC(F)SC1NC(=O)C1CNC2CCNN2C1
InChIInChI=1S/C16H26FN5O4S/c1-8(2)26-16(25)21-14(24)10-5-11(17)27-15(10)20-13(23)9-6-18-12-3-4-19-22(12)7-9/h8-12,15,18-19H,3-7H2,1-2H3,(H,20,23)(H,21,24,25)
InChIKeyIGQKXKGYDIVEEX-UHFFFAOYSA-N
MW403.48 g/mol
LogP-0.11
Rot. Bonds4

About propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate

propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate (PubChem CID 123231016) has the molecular formula C16H26FN5O4S and a molecular weight of 403.48 g/mol. Its IUPAC name is propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
PubChem CID123231016
Molecular FormulaC16H26FN5O4S
Molecular Weight403.48 g/mol
Exact Mass403.17
IUPAC Namepropan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CC(F)SC1NC(=O)C1CNC2CCNN2C1
InChIInChI=1S/C16H26FN5O4S/c1-8(2)26-16(25)21-14(24)10-5-11(17)27-15(10)20-13(23)9-6-18-12-3-4-19-22(12)7-9/h8-12,15,18-19H,3-7H2,1-2H3,(H,20,23)(H,21,24,25)
InChIKeyIGQKXKGYDIVEEX-UHFFFAOYSA-N
XLogP-0.11
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate?
The IUPAC name of propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate (CID 123231016) is propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate is CC(C)OC(=O)NC(=O)C1CC(F)SC1NC(=O)C1CNC2CCNN2C1.
What is the InChIKey of propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate?
The InChIKey is IGQKXKGYDIVEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN5O4S/c1-8(2)26-16(25)21-14(24)10-5-11(17)27-15(10)20-13(23)9-6-18-12-3-4-19-22(12)7-9/h8-12,15,18-19H,3-7H2,1-2H3,(H,20,23)(H,21,24,25).
What are the key properties of propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate?
propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate has a molecular weight of 403.48 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123231016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).