(3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide

C29H28FN9O2S — CID 57384509

IUPAC(3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)Nc5ccc(F)cc5)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C29H28FN9O2S/c1-18-15-25(36-35-18)33-27-24-3-2-13-39(24)37-29(34-27)42-23-10-8-21(9-11-23)31-26(40)17-38-14-12-19(16-38)28(41)32-22-6-4-20(30)5-7-22/h2-11,13,15,19H,12,14,16-17H2,1H3,(H,31,40)(H,32,41)(H2,33,34,35,36,37)/t19-/m1/s1
InChIKeyAYHJBFRPPDPHQD-LJQANCHMSA-N
MW585.67 g/mol
LogP4.69
Rot. Bonds9

About (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 57384509) has the molecular formula C29H28FN9O2S and a molecular weight of 585.67 g/mol. Its IUPAC name is (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID57384509
Molecular FormulaC29H28FN9O2S
Molecular Weight585.67 g/mol
Exact Mass585.21
IUPAC Name(3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)Nc5ccc(F)cc5)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C29H28FN9O2S/c1-18-15-25(36-35-18)33-27-24-3-2-13-39(24)37-29(34-27)42-23-10-8-21(9-11-23)31-26(40)17-38-14-12-19(16-38)28(41)32-22-6-4-20(30)5-7-22/h2-11,13,15,19H,12,14,16-17H2,1H3,(H,31,40)(H,32,41)(H2,33,34,35,36,37)/t19-/m1/s1
InChIKeyAYHJBFRPPDPHQD-LJQANCHMSA-N
XLogP4.69
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 57384509) is (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)Nc5ccc(F)cc5)C4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is AYHJBFRPPDPHQD-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28FN9O2S/c1-18-15-25(36-35-18)33-27-24-3-2-13-39(24)37-29(34-27)42-23-10-8-21(9-11-23)31-26(40)17-38-14-12-19(16-38)28(41)32-22-6-4-20(30)5-7-22/h2-11,13,15,19H,12,14,16-17H2,1H3,(H,31,40)(H,32,41)(H2,33,34,35,36,37)/t19-/m1/s1.
What are the key properties of (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 585.67 g/mol, XLogP of 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 57384509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).