3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide

C21H28FN7O3S — CID 90382576

IUPAC3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
SMILESNC(N)C(C(=O)Nc1cnccc1-c1ccc(S(=O)(=O)N2CCC2)cc1)C1NCC(F)CN1
InChIInChI=1S/C21H28FN7O3S/c22-14-10-26-20(27-11-14)18(19(23)24)21(30)28-17-12-25-7-6-16(17)13-2-4-15(5-3-13)33(31,32)29-8-1-9-29/h2-7,12,14,18-20,26-27H,1,8-11,23-24H2,(H,28,30)
InChIKeyFMGYFQNTUIQYCA-UHFFFAOYSA-N
MW477.57 g/mol
LogP-0.20
Rot. Bonds7

About 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide

3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide (PubChem CID 90382576) has the molecular formula C21H28FN7O3S and a molecular weight of 477.57 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
PubChem CID90382576
Molecular FormulaC21H28FN7O3S
Molecular Weight477.57 g/mol
Exact Mass477.20
IUPAC Name3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
SMILESNC(N)C(C(=O)Nc1cnccc1-c1ccc(S(=O)(=O)N2CCC2)cc1)C1NCC(F)CN1
InChIInChI=1S/C21H28FN7O3S/c22-14-10-26-20(27-11-14)18(19(23)24)21(30)28-17-12-25-7-6-16(17)13-2-4-15(5-3-13)33(31,32)29-8-1-9-29/h2-7,12,14,18-20,26-27H,1,8-11,23-24H2,(H,28,30)
InChIKeyFMGYFQNTUIQYCA-UHFFFAOYSA-N
XLogP-0.20
TPSA155.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224683
4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide
CID 3404667
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-3-nitrosopropanamide
CID 90382505
3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382444
N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide
CID 8763187
[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 24985458
3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 90382537
(2S)-N-(2-phenylphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 41327672
3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide
CID 90382461
3-amino-N-[4-[(dimethylamino)methyl]-3-pyridinyl]-6-(4-piperidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide;hydrochloride
CID 10280106
1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 68633501
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide (CID 90382576) is 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide is NC(N)C(C(=O)Nc1cnccc1-c1ccc(S(=O)(=O)N2CCC2)cc1)C1NCC(F)CN1.
What is the InChIKey of 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The InChIKey is FMGYFQNTUIQYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O3S/c22-14-10-26-20(27-11-14)18(19(23)24)21(30)28-17-12-25-7-6-16(17)13-2-4-15(5-3-13)33(31,32)29-8-1-9-29/h2-7,12,14,18-20,26-27H,1,8-11,23-24H2,(H,28,30).
What are the key properties of 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide has a molecular weight of 477.57 g/mol, XLogP of -0.20, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide is sourced from PubChem (CID 90382576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).