About [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
[3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (PubChem CID 175103588) has the molecular formula C29H27F3N6O3
and a molecular weight of 564.57 g/mol. Its IUPAC name is [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.
Molecular Properties
| Compound Name | [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid |
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| PubChem CID | 175103588 |
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| Molecular Formula | C29H27F3N6O3 |
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| Molecular Weight | 564.57 g/mol |
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| Exact Mass | 564.21 |
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| IUPAC Name | [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid |
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| SMILES | O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccccn3)c2)c1 |
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| InChI | InChI=1S/C29H27F3N6O3/c30-29(31,32)25-15-24(38(37-25)22-8-3-5-19(13-22)17-35-28(40)41)27(39)36-21-7-4-6-20(14-21)26(34-16-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26,34-35H,10-11,16-17H2,(H,36,39)(H,40,41) |
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| InChIKey | JPNQEEREQVJFLB-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 121.17 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.57 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (CID 175103588) is [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccccn3)c2)c1.
What is the InChIKey of [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?
The InChIKey is JPNQEEREQVJFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c30-29(31,32)25-15-24(38(37-25)22-8-3-5-19(13-22)17-35-28(40)41)27(39)36-21-7-4-6-20(14-21)26(34-16-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26,34-35H,10-11,16-17H2,(H,36,39)(H,40,41).
What are the key properties of [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?
[3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid has a molecular weight of 564.57 g/mol, XLogP of 5.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 175103588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).