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

C28H29F3N4O2 — CID 23633805

IUPAC(E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(CN1CCC(c2c[nH]c3ncccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C28H29F3N4O2/c29-23-14-18(15-24(30)27(23)31)3-4-26(37)35-12-7-20(8-13-35)25(36)17-34-10-5-19(6-11-34)22-16-33-28-21(22)2-1-9-32-28/h1-4,9,14-16,19-20H,5-8,10-13,17H2,(H,32,33)/b4-3+
InChIKeyNIGZOYPMQAGRET-ONEGZZNKSA-N
MW510.56 g/mol
LogP4.68
Rot. Bonds6

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

(E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 23633805) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is (E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID23633805
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name(E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(CN1CCC(c2c[nH]c3ncccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C28H29F3N4O2/c29-23-14-18(15-24(30)27(23)31)3-4-26(37)35-12-7-20(8-13-35)25(36)17-34-10-5-19(6-11-34)22-16-33-28-21(22)2-1-9-32-28/h1-4,9,14-16,19-20H,5-8,10-13,17H2,(H,32,33)/b4-3+
InChIKeyNIGZOYPMQAGRET-ONEGZZNKSA-N
XLogP4.68
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
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 (E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 23633805) is (E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of (E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The InChIKey is NIGZOYPMQAGRET-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c29-23-14-18(15-24(30)27(23)31)3-4-26(37)35-12-7-20(8-13-35)25(36)17-34-10-5-19(6-11-34)22-16-33-28-21(22)2-1-9-32-28/h1-4,9,14-16,19-20H,5-8,10-13,17H2,(H,32,33)/b4-3+.
What are the key properties of (E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
(E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 510.56 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 23633805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).