N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

C20H31FN8O2 — CID 90211986

IUPACN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cnccc1N1CCN2CCC[C@H]2C1)C(N)N=O
InChIInChI=1S/C20H31FN8O2/c1-27-11-13(21)9-24-19(27)17(18(22)26-31)20(30)25-15-10-23-5-4-16(15)29-8-7-28-6-2-3-14(28)12-29/h4-5,10,13-14,17-19,24H,2-3,6-9,11-12,22H2,1H3,(H,25,30)/t13?,14-,17?,18?,19?/m0/s1
InChIKeyQFWQEJOMVHSIQF-UIDPVUIOSA-N
MW434.52 g/mol
LogP0.17
Rot. Bonds6

About N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 90211986) has the molecular formula C20H31FN8O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

Compound NameN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID90211986
Molecular FormulaC20H31FN8O2
Molecular Weight434.52 g/mol
Exact Mass434.26
IUPAC NameN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cnccc1N1CCN2CCC[C@H]2C1)C(N)N=O
InChIInChI=1S/C20H31FN8O2/c1-27-11-13(21)9-24-19(27)17(18(22)26-31)20(30)25-15-10-23-5-4-16(15)29-8-7-28-6-2-3-14(28)12-29/h4-5,10,13-14,17-19,24H,2-3,6-9,11-12,22H2,1H3,(H,25,30)/t13?,14-,17?,18?,19?/m0/s1
InChIKeyQFWQEJOMVHSIQF-UIDPVUIOSA-N
XLogP0.17
TPSA119.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-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 N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The IUPAC name of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 90211986) is N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.
What is the SMILES notation for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The canonical SMILES for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is CN1CC(F)CNC1C(C(=O)Nc1cnccc1N1CCN2CCC[C@H]2C1)C(N)N=O.
What is the InChIKey of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is QFWQEJOMVHSIQF-UIDPVUIOSA-N. The full InChI is InChI=1S/C20H31FN8O2/c1-27-11-13(21)9-24-19(27)17(18(22)26-31)20(30)25-15-10-23-5-4-16(15)29-8-7-28-6-2-3-14(28)12-29/h4-5,10,13-14,17-19,24H,2-3,6-9,11-12,22H2,1H3,(H,25,30)/t13?,14-,17?,18?,19?/m0/s1.
What are the key properties of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 434.52 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 90211986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).