tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate

C27H35N7O3 — CID 121374449

About tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 121374449) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 121374449
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate
• SMILES: Cn1nc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H35N7O3/c1-26(2,3)37-25(36)33-12-8-18(9-13-33)21-16-23(31-32(21)4)30-22-15-20(7-11-29-22)34-14-10-27(17-28,24(34)35)19-5-6-19/h7,11,15-16,18-19H,5-6,8-10,12-14H2,1-4H3,(H,29,30,31)/t27-/m1/s1
• InChIKey: XFIATNYKIUHWQA-HHHXNRCGSA-N
• XLogP: 4.33
• TPSA: 116.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate (CID 121374449) is tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate is Cn1nc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)cc1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is XFIATNYKIUHWQA-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-26(2,3)37-25(36)33-12-8-18(9-13-33)21-16-23(31-32(21)4)30-22-15-20(7-11-29-22)34-14-10-27(17-28,24(34)35)19-5-6-19/h7,11,15-16,18-19H,5-6,8-10,12-14H2,1-4H3,(H,29,30,31)/t27-/m1/s1.

What are the key properties of tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-methylpyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 121374449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).