(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C21H22F4N10O2S — CID 59436396

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-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)nc(N2CC(F)(F)C(F)(F)C2)n1
InChIInChI=1S/C21H22F4N10O2S/c22-20(23)8-34(9-21(20,24)25)17-29-16(27-14-6-12(32-33-14)10-1-2-10)30-18(31-17)35-7-11(36)5-13(35)15(37)28-19-26-3-4-38-19/h3-4,6,10-11,13,36H,1-2,5,7-9H2,(H,26,28,37)(H2,27,29,30,31,32,33)/t11-,13-/m0/s1
InChIKeyXSYBYNSDTOYRRY-AAEUAGOBSA-N
MW554.53 g/mol
LogP2.34
Rot. Bonds7

About (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-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]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 59436396) has the molecular formula C21H22F4N10O2S and a molecular weight of 554.53 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-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]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID59436396
Molecular FormulaC21H22F4N10O2S
Molecular Weight554.53 g/mol
Exact Mass554.16
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-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)nc(N2CC(F)(F)C(F)(F)C2)n1
InChIInChI=1S/C21H22F4N10O2S/c22-20(23)8-34(9-21(20,24)25)17-29-16(27-14-6-12(32-33-14)10-1-2-10)30-18(31-17)35-7-11(36)5-13(35)15(37)28-19-26-3-4-38-19/h3-4,6,10-11,13,36H,1-2,5,7-9H2,(H,26,28,37)(H2,27,29,30,31,32,33)/t11-,13-/m0/s1
InChIKeyXSYBYNSDTOYRRY-AAEUAGOBSA-N
XLogP2.34
TPSA148.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-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 57680692
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4,4-difluoropiperidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436372
(2S,4S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 59436395
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 59436401
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436433
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 87220606
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 87608950
1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118640188
1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118640190
1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118640197
1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4,4-difluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118640505
(2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4,4-difluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 129114293

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-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]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 59436396) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-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]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-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]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-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)nc(N2CC(F)(F)C(F)(F)C2)n1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is XSYBYNSDTOYRRY-AAEUAGOBSA-N. The full InChI is InChI=1S/C21H22F4N10O2S/c22-20(23)8-34(9-21(20,24)25)17-29-16(27-14-6-12(32-33-14)10-1-2-10)30-18(31-17)35-7-11(36)5-13(35)15(37)28-19-26-3-4-38-19/h3-4,6,10-11,13,36H,1-2,5,7-9H2,(H,26,28,37)(H2,27,29,30,31,32,33)/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-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]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).