(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C21H20ClF3N6O2 — CID 59422280

IUPAC(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC=CCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C21H20ClF3N6O2/c1-2-5-33-13-7-16(20(32)29-11-21(23,24)25)31(10-13)17-3-4-26-19(30-17)15-9-28-18-14(15)6-12(22)8-27-18/h2-4,6,8-9,13,16H,1,5,7,10-11H2,(H,27,28)(H,29,32)/t13?,16-/m0/s1
InChIKeyIPOJFMADDPNCDY-VYIIXAMBSA-N
MW480.88 g/mol
LogP3.50
Rot. Bonds7

About (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422280) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422280
Molecular FormulaC21H20ClF3N6O2
Molecular Weight480.88 g/mol
Exact Mass480.13
IUPAC Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC=CCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C21H20ClF3N6O2/c1-2-5-33-13-7-16(20(32)29-11-21(23,24)25)31(10-13)17-3-4-26-19(30-17)15-9-28-18-14(15)6-12(22)8-27-18/h2-4,6,8-9,13,16H,1,5,7,10-11H2,(H,27,28)(H,29,32)/t13?,16-/m0/s1
InChIKeyIPOJFMADDPNCDY-VYIIXAMBSA-N
XLogP3.50
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422280) is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is C=CCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.
What is the InChIKey of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is IPOJFMADDPNCDY-VYIIXAMBSA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c1-2-5-33-13-7-16(20(32)29-11-21(23,24)25)31(10-13)17-3-4-26-19(30-17)15-9-28-18-14(15)6-12(22)8-27-18/h2-4,6,8-9,13,16H,1,5,7,10-11H2,(H,27,28)(H,29,32)/t13?,16-/m0/s1.
What are the key properties of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 480.88 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).