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

C26H39F2N9O3 — CID 129133265

IUPAC3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC2CN(C(=O)C3CCN(c4c(F)cncc4NC(=O)C(C(N)N=O)C4NCC(F)CN4C)CC3)CC2C1
InChIInChI=1S/C26H39F2N9O3/c1-34-10-16-12-37(13-17(16)11-34)26(39)15-3-5-36(6-4-15)22-19(28)8-30-9-20(22)32-25(38)21(23(29)33-40)24-31-7-18(27)14-35(24)2/h8-9,15-18,21,23-24,31H,3-7,10-14,29H2,1-2H3,(H,32,38)
InChIKeyVKUBIVJTVPQTRI-UHFFFAOYSA-N
MW563.65 g/mol
LogP0.26
Rot. Bonds7

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

3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 129133265) has the molecular formula C26H39F2N9O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID129133265
Molecular FormulaC26H39F2N9O3
Molecular Weight563.65 g/mol
Exact Mass563.31
IUPAC Name3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC2CN(C(=O)C3CCN(c4c(F)cncc4NC(=O)C(C(N)N=O)C4NCC(F)CN4C)CC3)CC2C1
InChIInChI=1S/C26H39F2N9O3/c1-34-10-16-12-37(13-17(16)11-34)26(39)15-3-5-36(6-4-15)22-19(28)8-30-9-20(22)32-25(38)21(23(29)33-40)24-31-7-18(27)14-35(24)2/h8-9,15-18,21,23-24,31H,3-7,10-14,29H2,1-2H3,(H,32,38)
InChIKeyVKUBIVJTVPQTRI-UHFFFAOYSA-N
XLogP0.26
TPSA139.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-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-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The IUPAC name of 3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 129133265) is 3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The canonical SMILES for 3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is CN1CC2CN(C(=O)C3CCN(c4c(F)cncc4NC(=O)C(C(N)N=O)C4NCC(F)CN4C)CC3)CC2C1.
What is the InChIKey of 3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is VKUBIVJTVPQTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F2N9O3/c1-34-10-16-12-37(13-17(16)11-34)26(39)15-3-5-36(6-4-15)22-19(28)8-30-9-20(22)32-25(38)21(23(29)33-40)24-31-7-18(27)14-35(24)2/h8-9,15-18,21,23-24,31H,3-7,10-14,29H2,1-2H3,(H,32,38).
What are the key properties of 3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 563.65 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 129133265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).