About 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide (PubChem CID 86763121) has the molecular formula C30H36ClFN4O2
and a molecular weight of 539.10 g/mol. Its IUPAC name is 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide.
Molecular Properties
| Compound Name | 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide |
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| PubChem CID | 86763121 |
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| Molecular Formula | C30H36ClFN4O2 |
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| Molecular Weight | 539.10 g/mol |
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| Exact Mass | 538.25 |
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| IUPAC Name | 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide |
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| SMILES | NC(C(=O)NCC1(c2ccc(F)cc2Cl)CCCC1)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2 |
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| InChI | InChI=1S/C30H36ClFN4O2/c31-24-13-21(32)3-4-23(24)29(7-1-2-8-29)17-35-27(37)26(33)25-19-11-18-12-20(25)16-30(14-18,15-19)28(38)36-22-5-9-34-10-6-22/h3-6,9-10,13,18-20,25-26H,1-2,7-8,11-12,14-17,33H2,(H,35,37)(H,34,36,38) |
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| InChIKey | BGKLLCQVYODNDL-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 97.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.10 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The IUPAC name of 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide (CID 86763121) is 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide.
What is the SMILES notation for 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The canonical SMILES for 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide is NC(C(=O)NCC1(c2ccc(F)cc2Cl)CCCC1)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2.
What is the InChIKey of 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The InChIKey is BGKLLCQVYODNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O2/c31-24-13-21(32)3-4-23(24)29(7-1-2-8-29)17-35-27(37)26(33)25-19-11-18-12-20(25)16-30(14-18,15-19)28(38)36-22-5-9-34-10-6-22/h3-6,9-10,13,18-20,25-26H,1-2,7-8,11-12,14-17,33H2,(H,35,37)(H,34,36,38).
What are the key properties of 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide?
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide has a molecular weight of 539.10 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentyl]methylamino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide is sourced from PubChem (CID 86763121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).