(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide

C18H18ClFN6O — CID 24885247

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H18ClFN6O/c1-2-21-18(27)14-4-3-5-26(14)17-13(20)9-24-16(25-17)12-8-23-15-11(12)6-10(19)7-22-15/h6-9,14H,2-5H2,1H3,(H,21,27)(H,22,23)/t14-/m1/s1
InChIKeyOLGDYTFMYHGCBU-CQSZACIVSA-N
MW388.83 g/mol
LogP2.92
Rot. Bonds4

About (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 24885247) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide
PubChem CID24885247
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H18ClFN6O/c1-2-21-18(27)14-4-3-5-26(14)17-13(20)9-24-16(25-17)12-8-23-15-11(12)6-10(19)7-22-15/h6-9,14H,2-5H2,1H3,(H,21,27)(H,22,23)/t14-/m1/s1
InChIKeyOLGDYTFMYHGCBU-CQSZACIVSA-N
XLogP2.92
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide (CID 24885247) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is OLGDYTFMYHGCBU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c1-2-21-18(27)14-4-3-5-26(14)17-13(20)9-24-16(25-17)12-8-23-15-11(12)6-10(19)7-22-15/h6-9,14H,2-5H2,1H3,(H,21,27)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 388.83 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24885247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).