3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide

C23H35F2N9O3 — CID 90211957

IUPAC3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCN(C(=O)[C@H]2CCCN2C)CC1)C(N)N=O
InChIInChI=1S/C23H35F2N9O3/c1-31-5-3-4-17(31)23(36)34-8-6-33(7-9-34)19-15(25)11-27-12-16(19)29-22(35)18(20(26)30-37)21-28-10-14(24)13-32(21)2/h11-12,14,17-18,20-21,28H,3-10,13,26H2,1-2H3,(H,29,35)/t14?,17-,18?,20?,21?/m1/s1
InChIKeyCWABRNNXFVEFPE-UFQYFPNQSA-N
MW523.59 g/mol
LogP-0.23
Rot. Bonds7

About 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 90211957) has the molecular formula C23H35F2N9O3 and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
PubChem CID90211957
Molecular FormulaC23H35F2N9O3
Molecular Weight523.59 g/mol
Exact Mass523.28
IUPAC Name3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCN(C(=O)[C@H]2CCCN2C)CC1)C(N)N=O
InChIInChI=1S/C23H35F2N9O3/c1-31-5-3-4-17(31)23(36)34-8-6-33(7-9-34)19-15(25)11-27-12-16(19)29-22(35)18(20(26)30-37)21-28-10-14(24)13-32(21)2/h11-12,14,17-18,20-21,28H,3-10,13,26H2,1-2H3,(H,29,35)/t14?,17-,18?,20?,21?/m1/s1
InChIKeyCWABRNNXFVEFPE-UFQYFPNQSA-N
XLogP-0.23
TPSA139.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (CID 90211957) is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCN(C(=O)[C@H]2CCCN2C)CC1)C(N)N=O.
What is the InChIKey of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The InChIKey is CWABRNNXFVEFPE-UFQYFPNQSA-N. The full InChI is InChI=1S/C23H35F2N9O3/c1-31-5-3-4-17(31)23(36)34-8-6-33(7-9-34)19-15(25)11-27-12-16(19)29-22(35)18(20(26)30-37)21-28-10-14(24)13-32(21)2/h11-12,14,17-18,20-21,28H,3-10,13,26H2,1-2H3,(H,29,35)/t14?,17-,18?,20?,21?/m1/s1.
What are the key properties of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 523.59 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 90211957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).