(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide

C24H31FN12O — CID 59436304

IUPAC(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCN1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3cnccn3)n2)CC1
InChIInChI=1S/C24H31FN12O/c1-35-7-2-8-36(10-9-35)23-30-22(29-19-12-17(33-34-19)15-3-4-15)31-24(32-23)37-14-16(25)11-18(37)21(38)28-20-13-26-5-6-27-20/h5-6,12-13,15-16,18H,2-4,7-11,14H2,1H3,(H,27,28,38)(H2,29,30,31,32,33,34)/t16-,18+/m1/s1
InChIKeyBZYKWNZCAWGJNV-AEFFLSMTSA-N
MW522.59 g/mol
LogP1.70
Rot. Bonds7

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

(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 59436304) has the molecular formula C24H31FN12O and a molecular weight of 522.59 g/mol. Its IUPAC name is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID59436304
Molecular FormulaC24H31FN12O
Molecular Weight522.59 g/mol
Exact Mass522.27
IUPAC Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCN1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3cnccn3)n2)CC1
InChIInChI=1S/C24H31FN12O/c1-35-7-2-8-36(10-9-35)23-30-22(29-19-12-17(33-34-19)15-3-4-15)31-24(32-23)37-14-16(25)11-18(37)21(38)28-20-13-26-5-6-27-20/h5-6,12-13,15-16,18H,2-4,7-11,14H2,1H3,(H,27,28,38)(H2,29,30,31,32,33,34)/t16-,18+/m1/s1
InChIKeyBZYKWNZCAWGJNV-AEFFLSMTSA-N
XLogP1.70
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-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-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 59436304) is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is CN1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3cnccn3)n2)CC1.
What is the InChIKey of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is BZYKWNZCAWGJNV-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H31FN12O/c1-35-7-2-8-36(10-9-35)23-30-22(29-19-12-17(33-34-19)15-3-4-15)31-24(32-23)37-14-16(25)11-18(37)21(38)28-20-13-26-5-6-27-20/h5-6,12-13,15-16,18H,2-4,7-11,14H2,1H3,(H,27,28,38)(H2,29,30,31,32,33,34)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 522.59 g/mol, XLogP of 1.70, 7 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-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59436304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).