(2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C20H20ClN9O2S — CID 24784788

IUPAC(2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(Nc1ncc(Cl)s1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H20ClN9O2S/c21-15-8-22-20(33-15)25-18(32)14-6-11(31)9-29(14)19-24-17(13-2-1-5-30(13)28-19)23-16-7-12(26-27-16)10-3-4-10/h1-2,5,7-8,10-11,14,31H,3-4,6,9H2,(H,22,25,32)(H2,23,24,26,27,28)/t11-,14-/m0/s1
InChIKeyJBSWJSIOALJUSN-FZMZJTMJSA-N
MW485.96 g/mol
LogP2.76
Rot. Bonds6

About (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 24784788) has the molecular formula C20H20ClN9O2S and a molecular weight of 485.96 g/mol. Its IUPAC name is (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID24784788
Molecular FormulaC20H20ClN9O2S
Molecular Weight485.96 g/mol
Exact Mass485.11
IUPAC Name(2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(Nc1ncc(Cl)s1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H20ClN9O2S/c21-15-8-22-20(33-15)25-18(32)14-6-11(31)9-29(14)19-24-17(13-2-1-5-30(13)28-19)23-16-7-12(26-27-16)10-3-4-10/h1-2,5,7-8,10-11,14,31H,3-4,6,9H2,(H,22,25,32)(H2,23,24,26,27,28)/t11-,14-/m0/s1
InChIKeyJBSWJSIOALJUSN-FZMZJTMJSA-N
XLogP2.76
TPSA136.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 24784788) is (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide is O=C(Nc1ncc(Cl)s1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is JBSWJSIOALJUSN-FZMZJTMJSA-N. The full InChI is InChI=1S/C20H20ClN9O2S/c21-15-8-22-20(33-15)25-18(32)14-6-11(31)9-29(14)19-24-17(13-2-1-5-30(13)28-19)23-16-7-12(26-27-16)10-3-4-10/h1-2,5,7-8,10-11,14,31H,3-4,6,9H2,(H,22,25,32)(H2,23,24,26,27,28)/t11-,14-/m0/s1.
What are the key properties of (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 485.96 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 24784788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).