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

C18H16ClF3N6O — CID 59422371

IUPAC(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCF)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H16ClF3N6O/c19-9-3-11-12(6-25-15(11)24-5-9)16-26-7-13(22)17(27-16)28-8-10(21)4-14(28)18(29)23-2-1-20/h3,5-7,10,14H,1-2,4,8H2,(H,23,29)(H,24,25)/t10-,14+/m0/s1
InChIKeyPUYQUAOYESCFPO-IINYFYTJSA-N
MW424.81 g/mol
LogP2.81
Rot. Bonds5

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

(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422371) has the molecular formula C18H16ClF3N6O and a molecular weight of 424.81 g/mol. Its IUPAC name is (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422371
Molecular FormulaC18H16ClF3N6O
Molecular Weight424.81 g/mol
Exact Mass424.10
IUPAC Name(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCF)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H16ClF3N6O/c19-9-3-11-12(6-25-15(11)24-5-9)16-26-7-13(22)17(27-16)28-8-10(21)4-14(28)18(29)23-2-1-20/h3,5-7,10,14H,1-2,4,8H2,(H,23,29)(H,24,25)/t10-,14+/m0/s1
InChIKeyPUYQUAOYESCFPO-IINYFYTJSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide (CID 59422371) is (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide is O=C(NCCF)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is PUYQUAOYESCFPO-IINYFYTJSA-N. The full InChI is InChI=1S/C18H16ClF3N6O/c19-9-3-11-12(6-25-15(11)24-5-9)16-26-7-13(22)17(27-16)28-8-10(21)4-14(28)18(29)23-2-1-20/h3,5-7,10,14H,1-2,4,8H2,(H,23,29)(H,24,25)/t10-,14+/m0/s1.
What are the key properties of (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 424.81 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).