5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide
C29H31F3N4O4S — CID 157027727
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)N(C)C(=O)c1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1
InChIInChI=1S/C29H31F3N4O4S/c1-16(2)35(3)25(39)18-13-22(41-15-18)28(9-10-28)27-33-21-8-5-11-36(14-20(21)24(38)34-27)26(40)23(37)17-6-4-7-19(12-17)29(30,31)32/h4,6-7,12-13,15-16,23,37H,5,8-11,14H2,1-3H3,(H,33,34,38)/t23-/m1/s1
InChIKeyUIWQAAFPOHVUGB-HSZRJFAPSA-N
MW588.65 g/mol
LogP4.42
Rot. Bonds6
About 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide
5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide (PubChem CID 157027727) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide.
Molecular Properties
| Compound Name | 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide |
|---|---|
| PubChem CID | 157027727 |
| Molecular Formula | C29H31F3N4O4S |
| Molecular Weight | 588.65 g/mol |
| Exact Mass | 588.20 |
| IUPAC Name | 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide |
| SMILES | CC(C)N(C)C(=O)c1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1 |
| InChI | InChI=1S/C29H31F3N4O4S/c1-16(2)35(3)25(39)18-13-22(41-15-18)28(9-10-28)27-33-21-8-5-11-36(14-20(21)24(38)34-27)26(40)23(37)17-6-4-7-19(12-17)29(30,31)32/h4,6-7,12-13,15-16,23,37H,5,8-11,14H2,1-3H3,(H,33,34,38)/t23-/m1/s1 |
| InChIKey | UIWQAAFPOHVUGB-HSZRJFAPSA-N |
| XLogP | 4.42 |
| TPSA | 106.60 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 588.65 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide (CID 157027727) is 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide is CC(C)N(C)C(=O)c1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1.
What is the InChIKey of 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide?
The InChIKey is UIWQAAFPOHVUGB-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31F3N4O4S/c1-16(2)35(3)25(39)18-13-22(41-15-18)28(9-10-28)27-33-21-8-5-11-36(14-20(21)24(38)34-27)26(40)23(37)17-6-4-7-19(12-17)29(30,31)32/h4,6-7,12-13,15-16,23,37H,5,8-11,14H2,1-3H3,(H,33,34,38)/t23-/m1/s1.
What are the key properties of 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide?
5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide has a molecular weight of 588.65 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 157027727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157027727 — identifiers, structure, computed properties (public domain)
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