tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C21H28FN5O2 — CID 177289071

IUPACtert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILES[H]/N=C(\N)c1c2c(nn1-c1cc(C)c(F)c(C)c1)CCN(C(=O)OC(C)(C)C)[C@H]2C
InChIInChI=1S/C21H28FN5O2/c1-11-9-14(10-12(2)17(11)22)27-18(19(23)24)16-13(3)26(8-7-15(16)25-27)20(28)29-21(4,5)6/h9-10,13H,7-8H2,1-6H3,(H3,23,24)/t13-/m0/s1
InChIKeyHTVOHFSCYBECIO-ZDUSSCGKSA-N
MW401.49 g/mol
LogP3.77
Rot. Bonds2

About tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 177289071) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID177289071
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Nametert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILES[H]/N=C(\N)c1c2c(nn1-c1cc(C)c(F)c(C)c1)CCN(C(=O)OC(C)(C)C)[C@H]2C
InChIInChI=1S/C21H28FN5O2/c1-11-9-14(10-12(2)17(11)22)27-18(19(23)24)16-13(3)26(8-7-15(16)25-27)20(28)29-21(4,5)6/h9-10,13H,7-8H2,1-6H3,(H3,23,24)/t13-/m0/s1
InChIKeyHTVOHFSCYBECIO-ZDUSSCGKSA-N
XLogP3.77
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (4S)-3-azido-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176944939
tert-butyl (4S)-3-[3-(4-bromophenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 178056862
tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 177144497
tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 177289072
tert-butyl (4S)-3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 167152252
tert-butyl 3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 175380605
benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate
CID 178056883
tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176539221
tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 167350264
tert-butyl (4S)-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176735324
(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3,4,5-trimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 142309991
tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carboxylate
CID 176798376

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 177289071) is tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is [H]/N=C(\N)c1c2c(nn1-c1cc(C)c(F)c(C)c1)CCN(C(=O)OC(C)(C)C)[C@H]2C.
What is the InChIKey of tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is HTVOHFSCYBECIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-11-9-14(10-12(2)17(11)22)27-18(19(23)24)16-13(3)26(8-7-15(16)25-27)20(28)29-21(4,5)6/h9-10,13H,7-8H2,1-6H3,(H3,23,24)/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 177289071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).