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

C33H39FN8O5 — CID 135226342

IUPACtert-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
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C)C(=O)OC(C)(C)C)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C33H39FN8O5/c1-20-27(22-18-36-30(37-19-22)41(5)32(44)47-33(2,3)4)40-42(23-10-8-7-9-11-23)29(20)39-31(43)38-25-17-24(13-15-45-6)46-28(25)21-12-14-35-26(34)16-21/h7-12,14,16,18-19,24-25,28H,13,15,17H2,1-6H3,(H2,38,39,43)/t24-,25-,28+/m1/s1
InChIKeyLEMSBQQQZNPUFX-SKVJQKLOSA-N
MW646.72 g/mol
LogP5.60
Rot. Bonds9

About 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

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 (PubChem CID 135226342) has the molecular formula C33H39FN8O5 and a molecular weight of 646.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135226342
Molecular FormulaC33H39FN8O5
Molecular Weight646.72 g/mol
Exact Mass646.30
IUPAC Nametert-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
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C)C(=O)OC(C)(C)C)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C33H39FN8O5/c1-20-27(22-18-36-30(37-19-22)41(5)32(44)47-33(2,3)4)40-42(23-10-8-7-9-11-23)29(20)39-31(43)38-25-17-24(13-15-45-6)46-28(25)21-12-14-35-26(34)16-21/h7-12,14,16,18-19,24-25,28H,13,15,17H2,1-6H3,(H2,38,39,43)/t24-,25-,28+/m1/s1
InChIKeyLEMSBQQQZNPUFX-SKVJQKLOSA-N
XLogP5.60
TPSA145.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C)C(=O)OC(C)(C)C)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 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?
The InChIKey is LEMSBQQQZNPUFX-SKVJQKLOSA-N. The full InChI is InChI=1S/C33H39FN8O5/c1-20-27(22-18-36-30(37-19-22)41(5)32(44)47-33(2,3)4)40-42(23-10-8-7-9-11-23)29(20)39-31(43)38-25-17-24(13-15-45-6)46-28(25)21-12-14-35-26(34)16-21/h7-12,14,16,18-19,24-25,28H,13,15,17H2,1-6H3,(H2,38,39,43)/t24-,25-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 646.72 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135226342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).