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

C28H30F3N5O2 — CID 44563071

IUPAC2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESNC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C28H30F3N5O2/c29-22-14-17(15-23(30)25(22)31)3-4-24(37)35-10-7-19(8-11-35)26(27(32)38)36-12-5-18(6-13-36)21-16-34-28-20(21)2-1-9-33-28/h1-4,9,14-16,18-19,26H,5-8,10-13H2,(H2,32,38)(H,33,34)/b4-3+
InChIKeyFFNYDBBOZNJMKA-ONEGZZNKSA-N
MW525.58 g/mol
LogP3.97
Rot. Bonds6

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

2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 44563071) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
PubChem CID44563071
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESNC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C28H30F3N5O2/c29-22-14-17(15-23(30)25(22)31)3-4-24(37)35-10-7-19(8-11-35)26(27(32)38)36-12-5-18(6-13-36)21-16-34-28-20(21)2-1-9-33-28/h1-4,9,14-16,18-19,26H,5-8,10-13H2,(H2,32,38)(H,33,34)/b4-3+
InChIKeyFFNYDBBOZNJMKA-ONEGZZNKSA-N
XLogP3.97
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (CID 44563071) is 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is NC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The InChIKey is FFNYDBBOZNJMKA-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c29-22-14-17(15-23(30)25(22)31)3-4-24(37)35-10-7-19(8-11-35)26(27(32)38)36-12-5-18(6-13-36)21-16-34-28-20(21)2-1-9-33-28/h1-4,9,14-16,18-19,26H,5-8,10-13H2,(H2,32,38)(H,33,34)/b4-3+.
What are the key properties of 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 525.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 44563071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).