About tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate
tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 118211014) has the molecular formula C27H31ClFN5O3
and a molecular weight of 528.03 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate |
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| PubChem CID | 118211014 |
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| Molecular Formula | C27H31ClFN5O3 |
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| Molecular Weight | 528.03 g/mol |
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| Exact Mass | 527.21 |
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| IUPAC Name | tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate |
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| SMILES | CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H31ClFN5O3/c1-16(2)19-15-33-23(18-12-17(28)6-7-21(18)29)13-24(19)34-22-8-9-30-14-20(22)25(35)31-10-11-32-26(36)37-27(3,4)5/h6-9,12-16H,10-11H2,1-5H3,(H,31,35)(H,32,36)(H,30,33,34) |
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| InChIKey | NUVPAWNZKYSCFY-UHFFFAOYSA-N |
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| XLogP | 6.06 |
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| TPSA | 105.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.03 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate (CID 118211014) is tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate is CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is NUVPAWNZKYSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-16(2)19-15-33-23(18-12-17(28)6-7-21(18)29)13-24(19)34-22-8-9-30-14-20(22)25(35)31-10-11-32-26(36)37-27(3,4)5/h6-9,12-16H,10-11H2,1-5H3,(H,31,35)(H,32,36)(H,30,33,34).
What are the key properties of tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 528.03 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 118211014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).