(2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C22H23N5O2 — CID 138491174

IUPAC(2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cccnc3)ccnc2[nH]1
InChIInChI=1S/C22H23N5O2/c1-2-20(28)27-12-4-6-19(27)22(29)25-10-7-16-13-18-17(8-11-24-21(18)26-16)15-5-3-9-23-14-15/h2-3,5,8-9,11,13-14,19H,1,4,6-7,10,12H2,(H,24,26)(H,25,29)/t19-/m0/s1
InChIKeyLBCMJGKNZDHRGC-IBGZPJMESA-N
MW389.46 g/mol
LogP2.46
Rot. Bonds6

About (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 138491174) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID138491174
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cccnc3)ccnc2[nH]1
InChIInChI=1S/C22H23N5O2/c1-2-20(28)27-12-4-6-19(27)22(29)25-10-7-16-13-18-17(8-11-24-21(18)26-16)15-5-3-9-23-14-15/h2-3,5,8-9,11,13-14,19H,1,4,6-7,10,12H2,(H,24,26)(H,25,29)/t19-/m0/s1
InChIKeyLBCMJGKNZDHRGC-IBGZPJMESA-N
XLogP2.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 138491174) is (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cccnc3)ccnc2[nH]1.
What is the InChIKey of (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is LBCMJGKNZDHRGC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N5O2/c1-2-20(28)27-12-4-6-19(27)22(29)25-10-7-16-13-18-17(8-11-24-21(18)26-16)15-5-3-9-23-14-15/h2-3,5,8-9,11,13-14,19H,1,4,6-7,10,12H2,(H,24,26)(H,25,29)/t19-/m0/s1.
What are the key properties of (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-prop-2-enoyl-N-[2-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138491174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).