3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide

C17H25ClFN7O4S — CID 90382510

IUPAC3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCS(=O)(=O)C1CCN(c2c(Cl)cncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)C1
InChIInChI=1S/C17H25ClFN7O4S/c1-31(29,30)10-2-3-26(8-10)14-11(18)6-21-7-12(14)24-17(27)13(15(20)25-28)16-22-4-9(19)5-23-16/h6-7,9-10,13,15-16,22-23H,2-5,8,20H2,1H3,(H,24,27)
InChIKeyKMTZYHYLSCTGNB-UHFFFAOYSA-N
MW477.95 g/mol
LogP-0.18
Rot. Bonds7

About 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide

3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 90382510) has the molecular formula C17H25ClFN7O4S and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID90382510
Molecular FormulaC17H25ClFN7O4S
Molecular Weight477.95 g/mol
Exact Mass477.14
IUPAC Name3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCS(=O)(=O)C1CCN(c2c(Cl)cncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)C1
InChIInChI=1S/C17H25ClFN7O4S/c1-31(29,30)10-2-3-26(8-10)14-11(18)6-21-7-12(14)24-17(27)13(15(20)25-28)16-22-4-9(19)5-23-16/h6-7,9-10,13,15-16,22-23H,2-5,8,20H2,1H3,(H,24,27)
InChIKeyKMTZYHYLSCTGNB-UHFFFAOYSA-N
XLogP-0.18
TPSA158.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The IUPAC name of 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 90382510) is 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The canonical SMILES for 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide is CS(=O)(=O)C1CCN(c2c(Cl)cncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)C1.
What is the InChIKey of 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is KMTZYHYLSCTGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN7O4S/c1-31(29,30)10-2-3-26(8-10)14-11(18)6-21-7-12(14)24-17(27)13(15(20)25-28)16-22-4-9(19)5-23-16/h6-7,9-10,13,15-16,22-23H,2-5,8,20H2,1H3,(H,24,27).
What are the key properties of 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 477.95 g/mol, XLogP of -0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-chloro-4-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 90382510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).