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

C20H21N9O2S — CID 24784787

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H21N9O2S/c30-12-8-15(18(31)24-20-21-5-7-32-20)28(10-12)19-23-17(14-2-1-6-29(14)27-19)22-16-9-13(25-26-16)11-3-4-11/h1-2,5-7,9,11-12,15,30H,3-4,8,10H2,(H,21,24,31)(H2,22,23,25,26,27)/t12-,15-/m0/s1
InChIKeyNXKCEYDUKWXANC-WFASDCNBSA-N
MW451.52 g/mol
LogP2.11
Rot. Bonds6

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

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 24784787) has the molecular formula C20H21N9O2S and a molecular weight of 451.52 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID24784787
Molecular FormulaC20H21N9O2S
Molecular Weight451.52 g/mol
Exact Mass451.15
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H21N9O2S/c30-12-8-15(18(31)24-20-21-5-7-32-20)28(10-12)19-23-17(14-2-1-6-29(14)27-19)22-16-9-13(25-26-16)11-3-4-11/h1-2,5-7,9,11-12,15,30H,3-4,8,10H2,(H,21,24,31)(H2,22,23,25,26,27)/t12-,15-/m0/s1
InChIKeyNXKCEYDUKWXANC-WFASDCNBSA-N
XLogP2.11
TPSA136.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 24784787) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is NXKCEYDUKWXANC-WFASDCNBSA-N. The full InChI is InChI=1S/C20H21N9O2S/c30-12-8-15(18(31)24-20-21-5-7-32-20)28(10-12)19-23-17(14-2-1-6-29(14)27-19)22-16-9-13(25-26-16)11-3-4-11/h1-2,5-7,9,11-12,15,30H,3-4,8,10H2,(H,21,24,31)(H2,22,23,25,26,27)/t12-,15-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24784787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).