2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide

C29H33F2N5O2 — CID 67774071

About 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide

2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide (PubChem CID 67774071) has the molecular formula C29H33F2N5O2 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide
• PubChem CID: 67774071
• Molecular Formula: C29H33F2N5O2
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide
• SMILES: NC(=O)C(NC1CCC(c2c[nH]c3ncccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1
• InChI: InChI=1S/C29H33F2N5O2/c30-21-14-18(15-22(31)16-21)3-8-26(37)36-12-9-20(10-13-36)27(28(32)38)35-23-6-4-19(5-7-23)25-17-34-29-24(25)2-1-11-33-29/h1-3,8,11,14-17,19-20,23,27,35H,4-7,9-10,12-13H2,(H2,32,38)(H,33,34)/b8-3+
• InChIKey: ITVLCTVWSFDEFP-FPYGCLRLSA-N
• XLogP: 4.26
• TPSA: 104.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide?

The IUPAC name of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide (CID 67774071) is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide.

What is the SMILES notation for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide?

The canonical SMILES for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide is NC(=O)C(NC1CCC(c2c[nH]c3ncccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1.

What is the InChIKey of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide?

The InChIKey is ITVLCTVWSFDEFP-FPYGCLRLSA-N. The full InChI is InChI=1S/C29H33F2N5O2/c30-21-14-18(15-22(31)16-21)3-8-26(37)36-12-9-20(10-13-36)27(28(32)38)35-23-6-4-19(5-7-23)25-17-34-29-24(25)2-1-11-33-29/h1-3,8,11,14-17,19-20,23,27,35H,4-7,9-10,12-13H2,(H2,32,38)(H,33,34)/b8-3+.

What are the key properties of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide?

2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide has a molecular weight of 521.61 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]acetamide is sourced from PubChem (CID 67774071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).