3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide

C26H39F2N9O4 — CID 90212034

IUPAC3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1)C(N)N=O
InChIInChI=1S/C26H39F2N9O4/c1-34-13-17(27)10-31-24(34)21(23(29)33-40)25(38)32-20-12-30-11-19(28)22(20)36-4-2-16(3-5-36)26(39)37-8-6-35(7-9-37)18-14-41-15-18/h11-12,16-18,21,23-24,31H,2-10,13-15,29H2,1H3,(H,32,38)
InChIKeyRMYKQACCBGCSSC-UHFFFAOYSA-N
MW579.65 g/mol
LogP-0.21
Rot. Bonds8

About 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 90212034) has the molecular formula C26H39F2N9O4 and a molecular weight of 579.65 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
PubChem CID90212034
Molecular FormulaC26H39F2N9O4
Molecular Weight579.65 g/mol
Exact Mass579.31
IUPAC Name3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1)C(N)N=O
InChIInChI=1S/C26H39F2N9O4/c1-34-13-17(27)10-31-24(34)21(23(29)33-40)25(38)32-20-12-30-11-19(28)22(20)36-4-2-16(3-5-36)26(39)37-8-6-35(7-9-37)18-14-41-15-18/h11-12,16-18,21,23-24,31H,2-10,13-15,29H2,1H3,(H,32,38)
InChIKeyRMYKQACCBGCSSC-UHFFFAOYSA-N
XLogP-0.21
TPSA148.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide with MolForge

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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-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (CID 90212034) is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)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-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The InChIKey is RMYKQACCBGCSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F2N9O4/c1-34-13-17(27)10-31-24(34)21(23(29)33-40)25(38)32-20-12-30-11-19(28)22(20)36-4-2-16(3-5-36)26(39)37-8-6-35(7-9-37)18-14-41-15-18/h11-12,16-18,21,23-24,31H,2-10,13-15,29H2,1H3,(H,32,38).
What are the key properties of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 579.65 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 90212034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).