(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C21H27N5O2 — CID 122705577

IUPAC(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESC[C@H]1CC[C@@H](C(=O)N2CCN(c3cnc4[nH]cc(/C=C/C(N)=O)c4c3)CC2)C1
InChIInChI=1S/C21H27N5O2/c1-14-2-3-15(10-14)21(28)26-8-6-25(7-9-26)17-11-18-16(4-5-19(22)27)12-23-20(18)24-13-17/h4-5,11-15H,2-3,6-10H2,1H3,(H2,22,27)(H,23,24)/b5-4+/t14-,15+/m0/s1
InChIKeyLBIDXKAMFHMYHK-SSBHQGKESA-N
MW381.48 g/mol
LogP2.15
Rot. Bonds4

About (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 122705577) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID122705577
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESC[C@H]1CC[C@@H](C(=O)N2CCN(c3cnc4[nH]cc(/C=C/C(N)=O)c4c3)CC2)C1
InChIInChI=1S/C21H27N5O2/c1-14-2-3-15(10-14)21(28)26-8-6-25(7-9-26)17-11-18-16(4-5-19(22)27)12-23-20(18)24-13-17/h4-5,11-15H,2-3,6-10H2,1H3,(H2,22,27)(H,23,24)/b5-4+/t14-,15+/m0/s1
InChIKeyLBIDXKAMFHMYHK-SSBHQGKESA-N
XLogP2.15
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 122705577) is (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is C[C@H]1CC[C@@H](C(=O)N2CCN(c3cnc4[nH]cc(/C=C/C(N)=O)c4c3)CC2)C1.
What is the InChIKey of (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is LBIDXKAMFHMYHK-SSBHQGKESA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-2-3-15(10-14)21(28)26-8-6-25(7-9-26)17-11-18-16(4-5-19(22)27)12-23-20(18)24-13-17/h4-5,11-15H,2-3,6-10H2,1H3,(H2,22,27)(H,23,24)/b5-4+/t14-,15+/m0/s1.
What are the key properties of (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 381.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 122705577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).