tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C24H27F2N7O2 — CID 143548940

IUPACtert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)C[C@@H]2C1
InChIInChI=1S/C24H27F2N7O2/c1-24(2,3)35-23(34)32-11-15-7-13(8-16(15)12-32)14-9-17(21(27)28-10-14)22-29-30-31-33(22)19-6-4-5-18(25)20(19)26/h4-6,9-10,13,15-16H,7-8,11-12H2,1-3H3,(H2,27,28)/t13?,15-,16?/m1/s1
InChIKeyYWUACDRPARYZSA-OGVSOVDVSA-N
MW483.52 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 143548940) has the molecular formula C24H27F2N7O2 and a molecular weight of 483.52 g/mol. Its IUPAC name is tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID143548940
Molecular FormulaC24H27F2N7O2
Molecular Weight483.52 g/mol
Exact Mass483.22
IUPAC Nametert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)C[C@@H]2C1
InChIInChI=1S/C24H27F2N7O2/c1-24(2,3)35-23(34)32-11-15-7-13(8-16(15)12-32)14-9-17(21(27)28-10-14)22-29-30-31-33(22)19-6-4-5-18(25)20(19)26/h4-6,9-10,13,15-16H,7-8,11-12H2,1-3H3,(H2,27,28)/t13?,15-,16?/m1/s1
InChIKeyYWUACDRPARYZSA-OGVSOVDVSA-N
XLogP3.95
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 58180159
[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate
CID 174690631
1-[4-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 58179851
3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(3-ethoxyphenyl)pyridin-2-amine
CID 58179668
3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine
CID 58180024
N-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-hydroxyacetamide
CID 174678478
tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67027066
carbon dioxide;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine
CID 161196553
3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid
CID 69033434
[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 66866421
N-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylpropanamide
CID 58179659
1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol
CID 66868230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 143548940) is tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is YWUACDRPARYZSA-OGVSOVDVSA-N. The full InChI is InChI=1S/C24H27F2N7O2/c1-24(2,3)35-23(34)32-11-15-7-13(8-16(15)12-32)14-9-17(21(27)28-10-14)22-29-30-31-33(22)19-6-4-5-18(25)20(19)26/h4-6,9-10,13,15-16H,7-8,11-12H2,1-3H3,(H2,27,28)/t13?,15-,16?/m1/s1.
What are the key properties of tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 143548940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).