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

C18H15ClF4N6O2 — CID 24884845

IUPAC4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1COCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H15ClF4N6O2/c19-9-3-10-11(5-25-14(10)24-4-9)15-26-6-12(20)16(28-15)29-1-2-31-7-13(29)17(30)27-8-18(21,22)23/h3-6,13H,1-2,7-8H2,(H,24,25)(H,27,30)
InChIKeyVMOLRBZWOYOEPA-UHFFFAOYSA-N
MW458.80 g/mol
LogP2.70
Rot. Bonds4

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

4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (PubChem CID 24884845) has the molecular formula C18H15ClF4N6O2 and a molecular weight of 458.80 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
PubChem CID24884845
Molecular FormulaC18H15ClF4N6O2
Molecular Weight458.80 g/mol
Exact Mass458.09
IUPAC Name4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1COCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H15ClF4N6O2/c19-9-3-10-11(5-25-14(10)24-4-9)15-26-6-12(20)16(28-15)29-1-2-31-7-13(29)17(30)27-8-18(21,22)23/h3-6,13H,1-2,7-8H2,(H,24,25)(H,27,30)
InChIKeyVMOLRBZWOYOEPA-UHFFFAOYSA-N
XLogP2.70
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.80
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The IUPAC name of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (CID 24884845) is 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is O=C(NCC(F)(F)F)C1COCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The InChIKey is VMOLRBZWOYOEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N6O2/c19-9-3-10-11(5-25-14(10)24-4-9)15-26-6-12(20)16(28-15)29-1-2-31-7-13(29)17(30)27-8-18(21,22)23/h3-6,13H,1-2,7-8H2,(H,24,25)(H,27,30).
What are the key properties of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide has a molecular weight of 458.80 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is sourced from PubChem (CID 24884845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).