tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C34H41F2N5O5 — CID 135226238

IUPACtert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C34H41F2N5O5/c1-21-29(22-13-16-40(17-14-22)33(43)46-34(2,3)4)39-41(24-9-7-6-8-10-24)31(21)38-32(42)37-28-20-25(15-18-44-5)45-30(28)23-11-12-26(35)27(36)19-23/h6-13,19,25,28,30H,14-18,20H2,1-5H3,(H2,37,38,42)/t25-,28-,30+/m1/s1
InChIKeyYBIFZJSUVHNSON-CZMKHNCBSA-N
MW637.73 g/mol
LogP6.54
Rot. Bonds8

About tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 135226238) has the molecular formula C34H41F2N5O5 and a molecular weight of 637.73 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID135226238
Molecular FormulaC34H41F2N5O5
Molecular Weight637.73 g/mol
Exact Mass637.31
IUPAC Nametert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C34H41F2N5O5/c1-21-29(22-13-16-40(17-14-22)33(43)46-34(2,3)4)39-41(24-9-7-6-8-10-24)31(21)38-32(42)37-28-20-25(15-18-44-5)45-30(28)23-11-12-26(35)27(36)19-23/h6-13,19,25,28,30H,14-18,20H2,1-5H3,(H2,37,38,42)/t25-,28-,30+/m1/s1
InChIKeyYBIFZJSUVHNSON-CZMKHNCBSA-N
XLogP6.54
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135226241
tert-butyl N-[5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]-N-methylcarbamate
CID 135226342
1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
CID 135230504
1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135226228
tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 160622047
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355256
5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid
CID 135226305
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 135226429
methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate
CID 130355248
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230308
1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea
CID 158933620
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(hydroxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71041069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 135226238) is tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YBIFZJSUVHNSON-CZMKHNCBSA-N. The full InChI is InChI=1S/C34H41F2N5O5/c1-21-29(22-13-16-40(17-14-22)33(43)46-34(2,3)4)39-41(24-9-7-6-8-10-24)31(21)38-32(42)37-28-20-25(15-18-44-5)45-30(28)23-11-12-26(35)27(36)19-23/h6-13,19,25,28,30H,14-18,20H2,1-5H3,(H2,37,38,42)/t25-,28-,30+/m1/s1.
What are the key properties of tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 637.73 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 135226238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).