tert-butyl N-cyclopropyl-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]carbamate

C35H41FN8O5 — CID 135226343

IUPACtert-butyl N-cyclopropyl-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]carbamate
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C(=O)OC(C)(C)C)C4CC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C35H41FN8O5/c1-21-29(23-19-38-32(39-20-23)43(24-11-12-24)34(46)49-35(2,3)4)42-44(25-9-7-6-8-10-25)31(21)41-33(45)40-27-18-26(14-16-47-5)48-30(27)22-13-15-37-28(36)17-22/h6-10,13,15,17,19-20,24,26-27,30H,11-12,14,16,18H2,1-5H3,(H2,40,41,45)/t26-,27-,30+/m1/s1
InChIKeyVXRFZVIZFNLQQU-ZKKGZRQESA-N
MW672.76 g/mol
LogP6.13
Rot. Bonds10

About tert-butyl N-cyclopropyl-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]carbamate

tert-butyl N-cyclopropyl-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]carbamate (PubChem CID 135226343) has the molecular formula C35H41FN8O5 and a molecular weight of 672.76 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-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]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-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]carbamate
PubChem CID135226343
Molecular FormulaC35H41FN8O5
Molecular Weight672.76 g/mol
Exact Mass672.32
IUPAC Nametert-butyl N-cyclopropyl-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]carbamate
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C(=O)OC(C)(C)C)C4CC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C35H41FN8O5/c1-21-29(23-19-38-32(39-20-23)43(24-11-12-24)34(46)49-35(2,3)4)42-44(25-9-7-6-8-10-25)31(21)41-33(45)40-27-18-26(14-16-47-5)48-30(27)22-13-15-37-28(36)17-22/h6-10,13,15,17,19-20,24,26-27,30H,11-12,14,16,18H2,1-5H3,(H2,40,41,45)/t26-,27-,30+/m1/s1
InChIKeyVXRFZVIZFNLQQU-ZKKGZRQESA-N
XLogP6.13
TPSA145.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 56.13
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-cyclopropyl-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-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]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-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]carbamate (CID 135226343) is tert-butyl N-cyclopropyl-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]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-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]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-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]carbamate is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C(=O)OC(C)(C)C)C4CC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of tert-butyl N-cyclopropyl-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]carbamate?
The InChIKey is VXRFZVIZFNLQQU-ZKKGZRQESA-N. The full InChI is InChI=1S/C35H41FN8O5/c1-21-29(23-19-38-32(39-20-23)43(24-11-12-24)34(46)49-35(2,3)4)42-44(25-9-7-6-8-10-25)31(21)41-33(45)40-27-18-26(14-16-47-5)48-30(27)22-13-15-37-28(36)17-22/h6-10,13,15,17,19-20,24,26-27,30H,11-12,14,16,18H2,1-5H3,(H2,40,41,45)/t26-,27-,30+/m1/s1.
What are the key properties of tert-butyl N-cyclopropyl-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]carbamate?
tert-butyl N-cyclopropyl-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]carbamate has a molecular weight of 672.76 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-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]carbamate is sourced from PubChem (CID 135226343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).