5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde

C28H21ClF3N5O4 — CID 170696249

About 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde

5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde (PubChem CID 170696249) has the molecular formula C28H21ClF3N5O4 and a molecular weight of 583.95 g/mol. Its IUPAC name is 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde
• PubChem CID: 170696249
• Molecular Formula: C28H21ClF3N5O4
• Molecular Weight: 583.95 g/mol
• Exact Mass: 583.12
• IUPAC Name: 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde
• SMILES: COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(C=O)nc3C(F)(F)F)c2Cl)ccc1C=O
• InChI: InChI=1S/C28H21ClF3N5O4/c1-40-26-14(12-38)6-8-20(36-26)18-10-11-33-23(22(18)29)17-5-3-4-16-15(17)7-9-19(16)35-25-24(28(30,31)32)34-21(13-39)27(37-25)41-2/h3-6,8,10-13,19H,7,9H2,1-2H3,(H,35,37)/t19-/m0/s1
• InChIKey: UTZHEBYNRJPSJX-IBGZPJMESA-N
• XLogP: 6.01
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.95
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde?

The IUPAC name of 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde (CID 170696249) is 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde.

What is the SMILES notation for 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde?

The canonical SMILES for 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(C=O)nc3C(F)(F)F)c2Cl)ccc1C=O.

What is the InChIKey of 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde?

The InChIKey is UTZHEBYNRJPSJX-IBGZPJMESA-N. The full InChI is InChI=1S/C28H21ClF3N5O4/c1-40-26-14(12-38)6-8-20(36-26)18-10-11-33-23(22(18)29)17-5-3-4-16-15(17)7-9-19(16)35-25-24(28(30,31)32)34-21(13-39)27(37-25)41-2/h3-6,8,10-13,19H,7,9H2,1-2H3,(H,35,37)/t19-/m0/s1.

What are the key properties of 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde?

5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde has a molecular weight of 583.95 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S)-4-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde is sourced from PubChem (CID 170696249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).