(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

C17H17ClFN9O2S — CID 59436395

IUPAC(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
SMILESO=C(Nc1ncc(F)s1)[C@@H]1C[C@H](O)CN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H17ClFN9O2S/c18-14-23-15(21-12-4-9(26-27-12)7-1-2-7)25-16(24-14)28-6-8(29)3-10(28)13(30)22-17-20-5-11(19)31-17/h4-5,7-8,10,29H,1-3,6H2,(H,20,22,30)(H2,21,23,24,25,26,27)/t8-,10-/m0/s1
InChIKeyFXGHNAZZOXMGLO-WPRPVWTQSA-N
MW465.90 g/mol
LogP2.04
Rot. Bonds6

About (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

(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 (PubChem CID 59436395) has the molecular formula C17H17ClFN9O2S and a molecular weight of 465.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59436395
Molecular FormulaC17H17ClFN9O2S
Molecular Weight465.90 g/mol
Exact Mass465.09
IUPAC Name(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
SMILESO=C(Nc1ncc(F)s1)[C@@H]1C[C@H](O)CN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H17ClFN9O2S/c18-14-23-15(21-12-4-9(26-27-12)7-1-2-7)25-16(24-14)28-6-8(29)3-10(28)13(30)22-17-20-5-11(19)31-17/h4-5,7-8,10,29H,1-3,6H2,(H,20,22,30)(H2,21,23,24,25,26,27)/t8-,10-/m0/s1
InChIKeyFXGHNAZZOXMGLO-WPRPVWTQSA-N
XLogP2.04
TPSA144.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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-[(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
(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
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)pyrrolidine-2-carboxamide
CID 143752188
(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
(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
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436313
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436323
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436331
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436333

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ncc(F)s1)[C@@H]1C[C@H](O)CN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of (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?
The InChIKey is FXGHNAZZOXMGLO-WPRPVWTQSA-N. The full InChI is InChI=1S/C17H17ClFN9O2S/c18-14-23-15(21-12-4-9(26-27-12)7-1-2-7)25-16(24-14)28-6-8(29)3-10(28)13(30)22-17-20-5-11(19)31-17/h4-5,7-8,10,29H,1-3,6H2,(H,20,22,30)(H2,21,23,24,25,26,27)/t8-,10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.90 g/mol, XLogP of 2.04, 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-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 is sourced from PubChem (CID 59436395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).