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]acetic acid

C28H29F3N4O3 — CID 11504634

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]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C28H29F3N4O3/c29-22-14-17(15-23(30)25(22)31)3-4-24(36)34-10-7-19(8-11-34)26(28(37)38)35-12-5-18(6-13-35)21-16-33-27-20(21)2-1-9-32-27/h1-4,9,14-16,18-19,26H,5-8,10-13H2,(H,32,33)(H,37,38)/b4-3+
InChIKeyFDCMYTHPZRJFAA-ONEGZZNKSA-N
MW526.56 g/mol
LogP4.56
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]acetic acid

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]acetic acid (PubChem CID 11504634) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 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]acetic acid.

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]acetic acid
PubChem CID11504634
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
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]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C28H29F3N4O3/c29-22-14-17(15-23(30)25(22)31)3-4-24(36)34-10-7-19(8-11-34)26(28(37)38)35-12-5-18(6-13-35)21-16-33-27-20(21)2-1-9-32-27/h1-4,9,14-16,18-19,26H,5-8,10-13H2,(H,32,33)(H,37,38)/b4-3+
InChIKeyFDCMYTHPZRJFAA-ONEGZZNKSA-N
XLogP4.56
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.56
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]acetic acid?
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]acetic acid (CID 11504634) 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]acetic acid.
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]acetic acid?
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]acetic acid is O=C(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]acetic acid?
The InChIKey is FDCMYTHPZRJFAA-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c29-22-14-17(15-23(30)25(22)31)3-4-24(36)34-10-7-19(8-11-34)26(28(37)38)35-12-5-18(6-13-35)21-16-33-27-20(21)2-1-9-32-27/h1-4,9,14-16,18-19,26H,5-8,10-13H2,(H,32,33)(H,37,38)/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]acetic acid?
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]acetic acid has a molecular weight of 526.56 g/mol, XLogP of 4.56, 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]acetic acid is sourced from PubChem (CID 11504634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).