2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
C29H28ClF3N10O2 — CID 157025092
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CC[C@H](N)C6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C29H28ClF3N10O2/c30-22-14-19(3-4-20(22)28(45)41-11-9-40(10-12-41)27(44)17-1-2-18(35)13-17)38-25-26-37-15-23(43(26)8-6-36-25)21-16-42(7-5-34)39-24(21)29(31,32)33/h3-4,6,8,14-18H,1-2,7,9-13,35H2,(H,36,38)/t17-,18+/m1/s1
InChIKeyMTEOJDLBEOYBPN-MSOLQXFVSA-N
MW641.06 g/mol
LogP3.94
Rot. Bonds6
About 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (PubChem CID 157025092) has the molecular formula C29H28ClF3N10O2 and a molecular weight of 641.06 g/mol. Its IUPAC name is 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile |
|---|---|
| PubChem CID | 157025092 |
| Molecular Formula | C29H28ClF3N10O2 |
| Molecular Weight | 641.06 g/mol |
| Exact Mass | 640.20 |
| IUPAC Name | 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile |
| SMILES | N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CC[C@H](N)C6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1 |
| InChI | InChI=1S/C29H28ClF3N10O2/c30-22-14-19(3-4-20(22)28(45)41-11-9-40(10-12-41)27(44)17-1-2-18(35)13-17)38-25-26-37-15-23(43(26)8-6-36-25)21-16-42(7-5-34)39-24(21)29(31,32)33/h3-4,6,8,14-18H,1-2,7,9-13,35H2,(H,36,38)/t17-,18+/m1/s1 |
| InChIKey | MTEOJDLBEOYBPN-MSOLQXFVSA-N |
| XLogP | 3.94 |
| TPSA | 150.47 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 641.06 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (CID 157025092) is 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CC[C@H](N)C6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The InChIKey is MTEOJDLBEOYBPN-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H28ClF3N10O2/c30-22-14-19(3-4-20(22)28(45)41-11-9-40(10-12-41)27(44)17-1-2-18(35)13-17)38-25-26-37-15-23(43(26)8-6-36-25)21-16-42(7-5-34)39-24(21)29(31,32)33/h3-4,6,8,14-18H,1-2,7,9-13,35H2,(H,36,38)/t17-,18+/m1/s1.
What are the key properties of 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile has a molecular weight of 641.06 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 157025092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157025092 — identifiers, structure, computed properties (public domain)
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