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

C20H24FN11O2S — CID 25207575

IUPAC(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncns1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H24FN11O2S/c21-12-7-14(16(33)25-20-22-10-23-35-20)32(9-12)19-27-17(24-15-8-13(29-30-15)11-1-2-11)26-18(28-19)31-3-5-34-6-4-31/h8,10-12,14H,1-7,9H2,(H,22,23,25,33)(H2,24,26,27,28,29,30)/t12-,14+/m1/s1
InChIKeyIVNHBNYMSLAWJS-OCCSQVGLSA-N
MW501.55 g/mol
LogP1.46
Rot. Bonds7

About (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-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-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 25207575) has the molecular formula C20H24FN11O2S and a molecular weight of 501.55 g/mol. Its IUPAC name is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-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-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID25207575
Molecular FormulaC20H24FN11O2S
Molecular Weight501.55 g/mol
Exact Mass501.18
IUPAC Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncns1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H24FN11O2S/c21-12-7-14(16(33)25-20-22-10-23-35-20)32(9-12)19-27-17(24-15-8-13(29-30-15)11-1-2-11)26-18(28-19)31-3-5-34-6-4-31/h8,10-12,14H,1-7,9H2,(H,22,23,25,33)(H2,24,26,27,28,29,30)/t12-,14+/m1/s1
InChIKeyIVNHBNYMSLAWJS-OCCSQVGLSA-N
XLogP1.46
TPSA149.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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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-morpholin-4-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-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 25207575) is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-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-morpholin-4-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-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1ncns1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1.
What is the InChIKey of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is IVNHBNYMSLAWJS-OCCSQVGLSA-N. The full InChI is InChI=1S/C20H24FN11O2S/c21-12-7-14(16(33)25-20-22-10-23-35-20)32(9-12)19-27-17(24-15-8-13(29-30-15)11-1-2-11)26-18(28-19)31-3-5-34-6-4-31/h8,10-12,14H,1-7,9H2,(H,22,23,25,33)(H2,24,26,27,28,29,30)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-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-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 1.46, 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-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25207575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).