[5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate

C28H28ClN7O3 — CID 175166009

About [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate

[5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate (PubChem CID 175166009) has the molecular formula C28H28ClN7O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate.

Molecular Properties

• Compound Name: [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate
• PubChem CID: 175166009
• Molecular Formula: C28H28ClN7O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.19
• IUPAC Name: [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate
• SMILES: CC(C(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1)c1ccc(-c2ccc(COC(N)=O)nc2)nc1
• InChI: InChI=1S/C28H28ClN7O3/c1-16(17-5-7-23(32-10-17)18-4-6-19(31-11-18)14-39-27(30)38)26(37)35-25-8-20(22(29)13-33-25)21-12-34-36-15-28(2,3)9-24(21)36/h4-8,10-13,16H,9,14-15H2,1-3H3,(H2,30,38)(H,33,35,37)
• InChIKey: OPNPEJJZJOKBSE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate?

The IUPAC name of [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate (CID 175166009) is [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate.

What is the SMILES notation for [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate?

The canonical SMILES for [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate is CC(C(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1)c1ccc(-c2ccc(COC(N)=O)nc2)nc1.

What is the InChIKey of [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate?

The InChIKey is OPNPEJJZJOKBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O3/c1-16(17-5-7-23(32-10-17)18-4-6-19(31-11-18)14-39-27(30)38)26(37)35-25-8-20(22(29)13-33-25)21-12-34-36-15-28(2,3)9-24(21)36/h4-8,10-13,16H,9,14-15H2,1-3H3,(H2,30,38)(H,33,35,37).

What are the key properties of [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate?

[5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate has a molecular weight of 546.03 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[1-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-pyridinyl]-2-pyridinyl]methyl carbamate is sourced from PubChem (CID 175166009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).