(1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
C28H25F2N5O3 — CID 176651024
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc([C@](C)(O)C5CC5)nc4)cc3c12
InChIInChI=1S/C28H25F2N5O3/c1-28(37,16-6-7-16)26-31-12-15(13-32-26)14-8-9-35-19(10-14)23-18-11-20(24(23)33-35)34(2)25(36)17-4-3-5-21(22(17)18)38-27(29)30/h3-5,8-10,12-13,16,18,20,27,37H,6-7,11H2,1-2H3/t18-,20-,28-/m1/s1
InChIKeyIAXGBDKLOBTYPW-YONYVYDISA-N
MW517.54 g/mol
LogP4.67
Rot. Bonds5
About (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
(1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176651024) has the molecular formula C28H25F2N5O3 and a molecular weight of 517.54 g/mol. Its IUPAC name is (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
Molecular Properties
| Compound Name | (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one |
|---|---|
| PubChem CID | 176651024 |
| Molecular Formula | C28H25F2N5O3 |
| Molecular Weight | 517.54 g/mol |
| Exact Mass | 517.19 |
| IUPAC Name | (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one |
| SMILES | CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc([C@](C)(O)C5CC5)nc4)cc3c12 |
| InChI | InChI=1S/C28H25F2N5O3/c1-28(37,16-6-7-16)26-31-12-15(13-32-26)14-8-9-35-19(10-14)23-18-11-20(24(23)33-35)34(2)25(36)17-4-3-5-21(22(17)18)38-27(29)30/h3-5,8-10,12-13,16,18,20,27,37H,6-7,11H2,1-2H3/t18-,20-,28-/m1/s1 |
| InChIKey | IAXGBDKLOBTYPW-YONYVYDISA-N |
| XLogP | 4.67 |
| TPSA | 92.85 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 38 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 517.54 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176651024) is (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc([C@](C)(O)C5CC5)nc4)cc3c12.
What is the InChIKey of (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is IAXGBDKLOBTYPW-YONYVYDISA-N. The full InChI is InChI=1S/C28H25F2N5O3/c1-28(37,16-6-7-16)26-31-12-15(13-32-26)14-8-9-35-19(10-14)23-18-11-20(24(23)33-35)34(2)25(36)17-4-3-5-21(22(17)18)38-27(29)30/h3-5,8-10,12-13,16,18,20,27,37H,6-7,11H2,1-2H3/t18-,20-,28-/m1/s1.
What are the key properties of (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
(1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 517.54 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176651024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176651024 — identifiers, structure, computed properties (public domain)
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