3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide

C19H28ClFN8O2 — CID 90382444

IUPAC3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC2CN(c3c(Cl)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3)CC2C1
InChIInChI=1S/C19H28ClFN8O2/c1-28-6-10-8-29(9-11(10)7-28)16-13(20)4-23-5-14(16)26-19(30)15(17(22)27-31)18-24-2-12(21)3-25-18/h4-5,10-12,15,17-18,24-25H,2-3,6-9,22H2,1H3,(H,26,30)
InChIKeyOSUWSSIEXDSOIB-UHFFFAOYSA-N
MW454.94 g/mol
LogP0.20
Rot. Bonds6

About 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide

3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 90382444) has the molecular formula C19H28ClFN8O2 and a molecular weight of 454.94 g/mol. Its IUPAC name is 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID90382444
Molecular FormulaC19H28ClFN8O2
Molecular Weight454.94 g/mol
Exact Mass454.20
IUPAC Name3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC2CN(c3c(Cl)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3)CC2C1
InChIInChI=1S/C19H28ClFN8O2/c1-28-6-10-8-29(9-11(10)7-28)16-13(20)4-23-5-14(16)26-19(30)15(17(22)27-31)18-24-2-12(21)3-25-18/h4-5,10-12,15,17-18,24-25H,2-3,6-9,22H2,1H3,(H,26,30)
InChIKeyOSUWSSIEXDSOIB-UHFFFAOYSA-N
XLogP0.20
TPSA127.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The IUPAC name of 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 90382444) is 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The canonical SMILES for 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide is CN1CC2CN(c3c(Cl)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3)CC2C1.
What is the InChIKey of 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is OSUWSSIEXDSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN8O2/c1-28-6-10-8-29(9-11(10)7-28)16-13(20)4-23-5-14(16)26-19(30)15(17(22)27-31)18-24-2-12(21)3-25-18/h4-5,10-12,15,17-18,24-25H,2-3,6-9,22H2,1H3,(H,26,30).
What are the key properties of 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 454.94 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 90382444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).