(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-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide

C23H25F4N11O2 — CID 59436423

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-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CC(F)(F)C(F)(F)C3)n2)C1
InChIInChI=1S/C23H25F4N11O2/c1-40-13-6-15(18(39)30-17-8-28-4-5-29-17)38(9-13)21-33-19(31-16-7-14(35-36-16)12-2-3-12)32-20(34-21)37-10-22(24,25)23(26,27)11-37/h4-5,7-8,12-13,15H,2-3,6,9-11H2,1H3,(H,29,30,39)(H2,31,32,33,34,35,36)/t13-,15-/m0/s1
InChIKeyOCTIBFISKOTTCX-ZFWWWQNUSA-N
MW563.52 g/mol
LogP2.33
Rot. Bonds8

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-methoxy-N-pyrazin-2-ylpyrrolidine-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-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 59436423) has the molecular formula C23H25F4N11O2 and a molecular weight of 563.52 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-methoxy-N-pyrazin-2-ylpyrrolidine-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-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID59436423
Molecular FormulaC23H25F4N11O2
Molecular Weight563.52 g/mol
Exact Mass563.21
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-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CC(F)(F)C(F)(F)C3)n2)C1
InChIInChI=1S/C23H25F4N11O2/c1-40-13-6-15(18(39)30-17-8-28-4-5-29-17)38(9-13)21-33-19(31-16-7-14(35-36-16)12-2-3-12)32-20(34-21)37-10-22(24,25)23(26,27)11-37/h4-5,7-8,12-13,15H,2-3,6,9-11H2,1H3,(H,29,30,39)(H2,31,32,33,34,35,36)/t13-,15-/m0/s1
InChIKeyOCTIBFISKOTTCX-ZFWWWQNUSA-N
XLogP2.33
TPSA149.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 52.33
H-Bond Donors ≤ 53
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-methoxy-N-pyrazin-2-ylpyrrolidine-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-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-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-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 59436423) 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-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-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-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-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-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(Nc3cc(C4CC4)[nH]n3)nc(N3CC(F)(F)C(F)(F)C3)n2)C1.
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-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is OCTIBFISKOTTCX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C23H25F4N11O2/c1-40-13-6-15(18(39)30-17-8-28-4-5-29-17)38(9-13)21-33-19(31-16-7-14(35-36-16)12-2-3-12)32-20(34-21)37-10-22(24,25)23(26,27)11-37/h4-5,7-8,12-13,15H,2-3,6,9-11H2,1H3,(H,29,30,39)(H2,31,32,33,34,35,36)/t13-,15-/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-methoxy-N-pyrazin-2-ylpyrrolidine-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-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 563.52 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 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-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59436423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).