tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H29F2N7O2 — CID 167161316

IUPACtert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILES[H]/N=C(\c1cc(-c2cnn(C(F)F)c2)cn1NC)N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29F2N7O2/c1-21(2,3)32-20(31)30-15-5-6-16(30)12-27(11-15)18(24)17-7-13(9-28(17)25-4)14-8-26-29(10-14)19(22)23/h7-10,15-16,19,24-25H,5-6,11-12H2,1-4H3/b24-18+
InChIKeyCTDQVRXZIZQGJA-HKOYGPOVSA-N
MW449.51 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167161316) has the molecular formula C21H29F2N7O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167161316
Molecular FormulaC21H29F2N7O2
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Nametert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILES[H]/N=C(\c1cc(-c2cnn(C(F)F)c2)cn1NC)N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29F2N7O2/c1-21(2,3)32-20(31)30-15-5-6-16(30)12-27(11-15)18(24)17-7-13(9-28(17)25-4)14-8-26-29(10-14)19(22)23/h7-10,15-16,19,24-25H,5-6,11-12H2,1-4H3/b24-18+
InChIKeyCTDQVRXZIZQGJA-HKOYGPOVSA-N
XLogP3.33
TPSA91.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 155576293
tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 155576270
potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide
CID 164572719
cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161353
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402146
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821
tert-butyl N-[(3R,4S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626334
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167161316) is tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is [H]/N=C(\c1cc(-c2cnn(C(F)F)c2)cn1NC)N1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CTDQVRXZIZQGJA-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H29F2N7O2/c1-21(2,3)32-20(31)30-15-5-6-16(30)12-27(11-15)18(24)17-7-13(9-28(17)25-4)14-8-26-29(10-14)19(22)23/h7-10,15-16,19,24-25H,5-6,11-12H2,1-4H3/b24-18+.
What are the key properties of tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167161316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).