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

C19H17ClF4N6O2 — CID 24886599

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H17ClF4N6O2/c20-9-4-10-11(6-26-15(10)25-5-9)16-27-7-12(21)17(29-16)30-3-1-2-13(30)18(32)28-8-14(31)19(22,23)24/h4-7,13-14,31H,1-3,8H2,(H,25,26)(H,28,32)/t13-,14?/m1/s1
InChIKeyNLPAPJGSGYKLCV-KWCCSABGSA-N
MW472.83 g/mol
LogP2.82
Rot. Bonds5

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide (PubChem CID 24886599) has the molecular formula C19H17ClF4N6O2 and a molecular weight of 472.83 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide
PubChem CID24886599
Molecular FormulaC19H17ClF4N6O2
Molecular Weight472.83 g/mol
Exact Mass472.10
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H17ClF4N6O2/c20-9-4-10-11(6-26-15(10)25-5-9)16-27-7-12(21)17(29-16)30-3-1-2-13(30)18(32)28-8-14(31)19(22,23)24/h4-7,13-14,31H,1-3,8H2,(H,25,26)(H,28,32)/t13-,14?/m1/s1
InChIKeyNLPAPJGSGYKLCV-KWCCSABGSA-N
XLogP2.82
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.83
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide (CID 24886599) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide is O=C(NCC(O)C(F)(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-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
The InChIKey is NLPAPJGSGYKLCV-KWCCSABGSA-N. The full InChI is InChI=1S/C19H17ClF4N6O2/c20-9-4-10-11(6-26-15(10)25-5-9)16-27-7-12(21)17(29-16)30-3-1-2-13(30)18(32)28-8-14(31)19(22,23)24/h4-7,13-14,31H,1-3,8H2,(H,25,26)(H,28,32)/t13-,14?/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-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide has a molecular weight of 472.83 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24886599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).