(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

C21H25FN10O3S — CID 59436401

IUPAC(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
SMILESO=C(Nc1ncc(F)s1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25FN10O3S/c22-15-9-23-21(36-15)25-17(34)14-7-12(33)10-32(14)20-27-18(24-16-8-13(29-30-16)11-1-2-11)26-19(28-20)31-3-5-35-6-4-31/h8-9,11-12,14,33H,1-7,10H2,(H,23,25,34)(H2,24,26,27,28,29,30)/t12-,14-/m0/s1
InChIKeyTYPGDQFWAIEPLH-JSGCOSHPSA-N
MW516.56 g/mol
LogP1.23
Rot. Bonds7

About (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

(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 (PubChem CID 59436401) has the molecular formula C21H25FN10O3S and a molecular weight of 516.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59436401
Molecular FormulaC21H25FN10O3S
Molecular Weight516.56 g/mol
Exact Mass516.18
IUPAC Name(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
SMILESO=C(Nc1ncc(F)s1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25FN10O3S/c22-15-9-23-21(36-15)25-17(34)14-7-12(33)10-32(14)20-27-18(24-16-8-13(29-30-16)11-1-2-11)26-19(28-20)31-3-5-35-6-4-31/h8-9,11-12,14,33H,1-7,10H2,(H,23,25,34)(H2,24,26,27,28,29,30)/t12-,14-/m0/s1
InChIKeyTYPGDQFWAIEPLH-JSGCOSHPSA-N
XLogP1.23
TPSA157.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 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]-6-morpholin-4-yl-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-[(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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ncc(F)s1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1.
What is the InChIKey of (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?
The InChIKey is TYPGDQFWAIEPLH-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H25FN10O3S/c22-15-9-23-21(36-15)25-17(34)14-7-12(33)10-32(14)20-27-18(24-16-8-13(29-30-16)11-1-2-11)26-19(28-20)31-3-5-35-6-4-31/h8-9,11-12,14,33H,1-7,10H2,(H,23,25,34)(H2,24,26,27,28,29,30)/t12-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.56 g/mol, XLogP of 1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59436401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).