(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

C21H27FN12OS — CID 59436309

IUPAC(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3ncns3)n2)CC1
InChIInChI=1S/C21H27FN12OS/c1-32-4-6-33(7-5-32)19-27-18(25-16-9-14(30-31-16)12-2-3-12)28-20(29-19)34-10-13(22)8-15(34)17(35)26-21-23-11-24-36-21/h9,11-13,15H,2-8,10H2,1H3,(H,23,24,26,35)(H2,25,27,28,29,30,31)/t13-,15+/m1/s1
InChIKeyFMKWRSQMYVKLET-HIFRSBDPSA-N
MW514.60 g/mol
LogP1.37
Rot. Bonds7

About (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 59436309) has the molecular formula C21H27FN12OS and a molecular weight of 514.60 g/mol. Its IUPAC name is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID59436309
Molecular FormulaC21H27FN12OS
Molecular Weight514.60 g/mol
Exact Mass514.21
IUPAC Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3ncns3)n2)CC1
InChIInChI=1S/C21H27FN12OS/c1-32-4-6-33(7-5-32)19-27-18(25-16-9-14(30-31-16)12-2-3-12)28-20(29-19)34-10-13(22)8-15(34)17(35)26-21-23-11-24-36-21/h9,11-13,15H,2-8,10H2,1H3,(H,23,24,26,35)(H2,25,27,28,29,30,31)/t13-,15+/m1/s1
InChIKeyFMKWRSQMYVKLET-HIFRSBDPSA-N
XLogP1.37
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 59436309) is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is CN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3ncns3)n2)CC1.
What is the InChIKey of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is FMKWRSQMYVKLET-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H27FN12OS/c1-32-4-6-33(7-5-32)19-27-18(25-16-9-14(30-31-16)12-2-3-12)28-20(29-19)34-10-13(22)8-15(34)17(35)26-21-23-11-24-36-21/h9,11-13,15H,2-8,10H2,1H3,(H,23,24,26,35)(H2,25,27,28,29,30,31)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).