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

C27H38FN5O5 — CID 176798376

IUPACtert-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
SMILESCOC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)C1(CC1)CN(C(=O)OC(C)(C)C)[C@H]2C)OC
InChIInChI=1S/C27H38FN5O5/c1-15-11-18(12-16(2)21(15)28)33-23(30-24(34)29-13-19(36-7)37-8)20-17(3)32(25(35)38-26(4,5)6)14-27(9-10-27)22(20)31-33/h11-12,17,19H,9-10,13-14H2,1-8H3,(H2,29,30,34)/t17-/m0/s1
InChIKeyITPWLLMZYVBMGH-KRWDZBQOSA-N
MW531.63 g/mol
LogP4.71
Rot. Bonds6

About 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

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 (PubChem CID 176798376) has the molecular formula C27H38FN5O5 and a molecular weight of 531.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176798376
Molecular FormulaC27H38FN5O5
Molecular Weight531.63 g/mol
Exact Mass531.29
IUPAC Nametert-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
SMILESCOC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)C1(CC1)CN(C(=O)OC(C)(C)C)[C@H]2C)OC
InChIInChI=1S/C27H38FN5O5/c1-15-11-18(12-16(2)21(15)28)33-23(30-24(34)29-13-19(36-7)37-8)20-17(3)32(25(35)38-26(4,5)6)14-27(9-10-27)22(20)31-33/h11-12,17,19H,9-10,13-14H2,1-8H3,(H2,29,30,34)/t17-/m0/s1
InChIKeyITPWLLMZYVBMGH-KRWDZBQOSA-N
XLogP4.71
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
CID 177288555
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 134385501
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 177289100
1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea
CID 142310158
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 166986441
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 134385326
tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride
CID 158638493
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)-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)-3-amino-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;N-(2,2-dimethoxyethyl)imidazole-1-carboxamide;3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1H-imidazol-2-one;5-(2-methoxy-3-methyl-4-pyridinyl)-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid;hydrochloride
CID 159219315
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
5-O-benzyl 1-O'-tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-1',5-dicarboxylate
CID 176798277

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)C1(CC1)CN(C(=O)OC(C)(C)C)[C@H]2C)OC.
What is the InChIKey of 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?
The InChIKey is ITPWLLMZYVBMGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H38FN5O5/c1-15-11-18(12-16(2)21(15)28)33-23(30-24(34)29-13-19(36-7)37-8)20-17(3)32(25(35)38-26(4,5)6)14-27(9-10-27)22(20)31-33/h11-12,17,19H,9-10,13-14H2,1-8H3,(H2,29,30,34)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 531.63 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176798376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).