tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate

C25H34ClN5O4 — CID 175532100

About tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate

tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate (PubChem CID 175532100) has the molecular formula C25H34ClN5O4 and a molecular weight of 504.03 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate
• PubChem CID: 175532100
• Molecular Formula: C25H34ClN5O4
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.23
• IUPAC Name: tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate
• SMILES: CC1(C)Cc2c(-c3cc(NC(=O)CCC4CN(C(=O)OC(C)(C)C)CCO4)ncc3Cl)cnn2C1
• InChI: InChI=1S/C25H34ClN5O4/c1-24(2,3)35-23(33)30-8-9-34-16(14-30)6-7-22(32)29-21-10-17(19(26)13-27-21)18-12-28-31-15-25(4,5)11-20(18)31/h10,12-13,16H,6-9,11,14-15H2,1-5H3,(H,27,29,32)
• InChIKey: OEHXVEAZOSSCHR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate (CID 175532100) is tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate is CC1(C)Cc2c(-c3cc(NC(=O)CCC4CN(C(=O)OC(C)(C)C)CCO4)ncc3Cl)cnn2C1.

What is the InChIKey of tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate?

The InChIKey is OEHXVEAZOSSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O4/c1-24(2,3)35-23(33)30-8-9-34-16(14-30)6-7-22(32)29-21-10-17(19(26)13-27-21)18-12-28-31-15-25(4,5)11-20(18)31/h10,12-13,16H,6-9,11,14-15H2,1-5H3,(H,27,29,32).

What are the key properties of tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate?

tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate has a molecular weight of 504.03 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate is sourced from PubChem (CID 175532100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).