3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide

C25H37F2N9O3 — CID 90212008

IUPAC3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3)CC2)CC12CC2
InChIInChI=1S/C25H37F2N9O3/c1-34-8-9-36(14-25(34)4-5-25)24(38)15-2-6-35(7-3-15)20-17(27)12-29-13-18(20)32-23(37)19(21(28)33-39)22-30-10-16(26)11-31-22/h12-13,15-16,19,21-22,30-31H,2-11,14,28H2,1H3,(H,32,37)
InChIKeyRBXUPMPDAWMAKO-UHFFFAOYSA-N
MW549.63 g/mol
LogP0.21
Rot. Bonds7

About 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide

3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 90212008) has the molecular formula C25H37F2N9O3 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
PubChem CID90212008
Molecular FormulaC25H37F2N9O3
Molecular Weight549.63 g/mol
Exact Mass549.30
IUPAC Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3)CC2)CC12CC2
InChIInChI=1S/C25H37F2N9O3/c1-34-8-9-36(14-25(34)4-5-25)24(38)15-2-6-35(7-3-15)20-17(27)12-29-13-18(20)32-23(37)19(21(28)33-39)22-30-10-16(26)11-31-22/h12-13,15-16,19,21-22,30-31H,2-11,14,28H2,1H3,(H,32,37)
InChIKeyRBXUPMPDAWMAKO-UHFFFAOYSA-N
XLogP0.21
TPSA148.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (CID 90212008) is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is CN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3)CC2)CC12CC2.
What is the InChIKey of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The InChIKey is RBXUPMPDAWMAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N9O3/c1-34-8-9-36(14-25(34)4-5-25)24(38)15-2-6-35(7-3-15)20-17(27)12-29-13-18(20)32-23(37)19(21(28)33-39)22-30-10-16(26)11-31-22/h12-13,15-16,19,21-22,30-31H,2-11,14,28H2,1H3,(H,32,37).
What are the key properties of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 549.63 g/mol, XLogP of 0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 90212008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).