(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide

C25H26FN11O2 — CID 59436314

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(Nc3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)n2)C1
InChIInChI=1S/C25H26FN11O2/c1-39-17-10-19(22(38)30-21-12-27-8-9-28-21)37(13-17)25-33-23(29-16-6-4-15(26)5-7-16)32-24(34-25)31-20-11-18(35-36-20)14-2-3-14/h4-9,11-12,14,17,19H,2-3,10,13H2,1H3,(H,28,30,38)(H3,29,31,32,33,34,35,36)/t17-,19-/m0/s1
InChIKeyVWSWMACSXYRFSQ-HKUYNNGSSA-N
MW531.56 g/mol
LogP3.12
Rot. Bonds9

About (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 59436314) has the molecular formula C25H26FN11O2 and a molecular weight of 531.56 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID59436314
Molecular FormulaC25H26FN11O2
Molecular Weight531.56 g/mol
Exact Mass531.23
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(Nc3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)n2)C1
InChIInChI=1S/C25H26FN11O2/c1-39-17-10-19(22(38)30-21-12-27-8-9-28-21)37(13-17)25-33-23(29-16-6-4-15(26)5-7-16)32-24(34-25)31-20-11-18(35-36-20)14-2-3-14/h4-9,11-12,14,17,19H,2-3,10,13H2,1H3,(H,28,30,38)(H3,29,31,32,33,34,35,36)/t17-,19-/m0/s1
InChIKeyVWSWMACSXYRFSQ-HKUYNNGSSA-N
XLogP3.12
TPSA158.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 59436314) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(Nc3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)n2)C1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is VWSWMACSXYRFSQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H26FN11O2/c1-39-17-10-19(22(38)30-21-12-27-8-9-28-21)37(13-17)25-33-23(29-16-6-4-15(26)5-7-16)32-24(34-25)31-20-11-18(35-36-20)14-2-3-14/h4-9,11-12,14,17,19H,2-3,10,13H2,1H3,(H,28,30,38)(H3,29,31,32,33,34,35,36)/t17-,19-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 3.12, 9 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-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59436314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).