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

C26H33F2N11O2 — CID 25205138

IUPAC(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3ccc(F)nc3)n2)CC1
InChIInChI=1S/C26H33F2N11O2/c1-41-11-10-37-6-8-38(9-7-37)25-32-24(31-22-13-19(35-36-22)16-2-3-16)33-26(34-25)39-15-17(27)12-20(39)23(40)30-18-4-5-21(28)29-14-18/h4-5,13-14,16-17,20H,2-3,6-12,15H2,1H3,(H,30,40)(H2,31,32,33,34,35,36)/t17-,20+/m1/s1
InChIKeyQOBCOEWHFQKFGH-XLIONFOSSA-N
MW569.62 g/mol
LogP2.07
Rot. Bonds10

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

(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 25205138) has the molecular formula C26H33F2N11O2 and a molecular weight of 569.62 g/mol. Its IUPAC name is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID25205138
Molecular FormulaC26H33F2N11O2
Molecular Weight569.62 g/mol
Exact Mass569.28
IUPAC Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3ccc(F)nc3)n2)CC1
InChIInChI=1S/C26H33F2N11O2/c1-41-11-10-37-6-8-38(9-7-37)25-32-24(31-22-13-19(35-36-22)16-2-3-16)33-26(34-25)39-15-17(27)12-20(39)23(40)30-18-4-5-21(28)29-14-18/h4-5,13-14,16-17,20H,2-3,6-12,15H2,1H3,(H,30,40)(H2,31,32,33,34,35,36)/t17-,20+/m1/s1
InChIKeyQOBCOEWHFQKFGH-XLIONFOSSA-N
XLogP2.07
TPSA140.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)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-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide (CID 25205138) is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide is COCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3ccc(F)nc3)n2)CC1.
What is the InChIKey of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is QOBCOEWHFQKFGH-XLIONFOSSA-N. The full InChI is InChI=1S/C26H33F2N11O2/c1-41-11-10-37-6-8-38(9-7-37)25-32-24(31-22-13-19(35-36-22)16-2-3-16)33-26(34-25)39-15-17(27)12-20(39)23(40)30-18-4-5-21(28)29-14-18/h4-5,13-14,16-17,20H,2-3,6-12,15H2,1H3,(H,30,40)(H2,31,32,33,34,35,36)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 569.62 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25205138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).