3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride

C29H35ClF2N10O5 — CID 158304381

IUPAC3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride
SMILESCl.NC[C@@H]1C[C@H](O)CN1c1nc(Nc2ccc(C(=O)CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C29H34F2N10O5.ClH/c30-29(31)45-23-6-5-19(8-24(23)46-29)35-25(44)10-22(43)15-1-3-18(4-2-15)36-26-37-27(40-12-16(33)7-17(34)13-40)39-28(38-26)41-14-21(42)9-20(41)11-32;/h1-6,8,16-17,20-21,42H,7,9-14,32-34H2,(H,35,44)(H,36,37,38,39);1H/t16-,17+,20-,21-;/m0./s1
InChIKeyAOXRHNSXABJXHV-NZRIVCKCSA-N
MW677.11 g/mol
LogP1.33
Rot. Bonds9

About 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride

3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride (PubChem CID 158304381) has the molecular formula C29H35ClF2N10O5 and a molecular weight of 677.11 g/mol. Its IUPAC name is 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride.

Molecular Properties

Compound Name3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride
PubChem CID158304381
Molecular FormulaC29H35ClF2N10O5
Molecular Weight677.11 g/mol
Exact Mass676.24
IUPAC Name3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride
SMILESCl.NC[C@@H]1C[C@H](O)CN1c1nc(Nc2ccc(C(=O)CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C29H34F2N10O5.ClH/c30-29(31)45-23-6-5-19(8-24(23)46-29)35-25(44)10-22(43)15-1-3-18(4-2-15)36-26-37-27(40-12-16(33)7-17(34)13-40)39-28(38-26)41-14-21(42)9-20(41)11-32;/h1-6,8,16-17,20-21,42H,7,9-14,32-34H2,(H,35,44)(H,36,37,38,39);1H/t16-,17+,20-,21-;/m0./s1
InChIKeyAOXRHNSXABJXHV-NZRIVCKCSA-N
XLogP1.33
TPSA220.10 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.11
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride?
The IUPAC name of 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride (CID 158304381) is 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride.
What is the SMILES notation for 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride?
The canonical SMILES for 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride is Cl.NC[C@@H]1C[C@H](O)CN1c1nc(Nc2ccc(C(=O)CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1.
What is the InChIKey of 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride?
The InChIKey is AOXRHNSXABJXHV-NZRIVCKCSA-N. The full InChI is InChI=1S/C29H34F2N10O5.ClH/c30-29(31)45-23-6-5-19(8-24(23)46-29)35-25(44)10-22(43)15-1-3-18(4-2-15)36-26-37-27(40-12-16(33)7-17(34)13-40)39-28(38-26)41-14-21(42)9-20(41)11-32;/h1-6,8,16-17,20-21,42H,7,9-14,32-34H2,(H,35,44)(H,36,37,38,39);1H/t16-,17+,20-,21-;/m0./s1.
What are the key properties of 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride?
3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride has a molecular weight of 677.11 g/mol, XLogP of 1.33, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxopropanamide;hydrochloride is sourced from PubChem (CID 158304381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).