6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H17ClN6O2 — CID 45278576

IUPAC6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cn3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1
InChIInChI=1S/C20H17ClN6O2/c21-14-1-3-17(22-8-14)13-7-18-20(29)26(12-24-27(18)10-13)15-2-4-19(23-9-15)25-6-5-16(28)11-25/h1-4,7-10,12,16,28H,5-6,11H2/t16-/m1/s1
InChIKeyKBAHMTHILGZKOB-MRXNPFEDSA-N
MW408.85 g/mol
LogP2.17
Rot. Bonds3

About 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45278576) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID45278576
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cn3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1
InChIInChI=1S/C20H17ClN6O2/c21-14-1-3-17(22-8-14)13-7-18-20(29)26(12-24-27(18)10-13)15-2-4-19(23-9-15)25-6-5-16(28)11-25/h1-4,7-10,12,16,28H,5-6,11H2/t16-/m1/s1
InChIKeyKBAHMTHILGZKOB-MRXNPFEDSA-N
XLogP2.17
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 45278576) is 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2cc(-c3ccc(Cl)cn3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1.
What is the InChIKey of 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KBAHMTHILGZKOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c21-14-1-3-17(22-8-14)13-7-18-20(29)26(12-24-27(18)10-13)15-2-4-19(23-9-15)25-6-5-16(28)11-25/h1-4,7-10,12,16,28H,5-6,11H2/t16-/m1/s1.
What are the key properties of 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 408.85 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45278576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).