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

C18H16ClF3N6O — CID 24885068

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H16ClF3N6O/c19-9-4-10-11(6-24-15(10)23-5-9)16-25-7-12(20)17(27-16)28-3-1-2-13(28)18(29)26-8-14(21)22/h4-7,13-14H,1-3,8H2,(H,23,24)(H,26,29)/t13-/m1/s1
InChIKeyCZTONVFOAZCFRJ-CYBMUJFWSA-N
MW424.81 g/mol
LogP3.16
Rot. Bonds5

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 24885068) has the molecular formula C18H16ClF3N6O and a molecular weight of 424.81 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide
PubChem CID24885068
Molecular FormulaC18H16ClF3N6O
Molecular Weight424.81 g/mol
Exact Mass424.10
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H16ClF3N6O/c19-9-4-10-11(6-24-15(10)23-5-9)16-25-7-12(20)17(27-16)28-3-1-2-13(28)18(29)26-8-14(21)22/h4-7,13-14H,1-3,8H2,(H,23,24)(H,26,29)/t13-/m1/s1
InChIKeyCZTONVFOAZCFRJ-CYBMUJFWSA-N
XLogP3.16
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide with MolForge

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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-(2,2-difluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide (CID 24885068) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-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-(2,2-difluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)F)[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-(2,2-difluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is CZTONVFOAZCFRJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16ClF3N6O/c19-9-4-10-11(6-24-15(10)23-5-9)16-25-7-12(20)17(27-16)28-3-1-2-13(28)18(29)26-8-14(21)22/h4-7,13-14H,1-3,8H2,(H,23,24)(H,26,29)/t13-/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-(2,2-difluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 424.81 g/mol, XLogP of 3.16, 5 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-(2,2-difluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24885068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).