(3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine

C14H21FN4S — CID 129340407

IUPAC(3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine
SMILESF[C@H]1C[C@@H](CN[C@H]2CCCSC2)N(c2cccnn2)C1
InChIInChI=1S/C14H21FN4S/c15-11-7-13(8-16-12-3-2-6-20-10-12)19(9-11)14-4-1-5-17-18-14/h1,4-5,11-13,16H,2-3,6-10H2/t11-,12-,13-/m0/s1
InChIKeyPVNPYEMRCGDPFW-AVGNSLFASA-N
MW296.41 g/mol
LogP1.88
Rot. Bonds4

About (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine

(3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine (PubChem CID 129340407) has the molecular formula C14H21FN4S and a molecular weight of 296.41 g/mol. Its IUPAC name is (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine.

Molecular Properties

Compound Name(3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine
PubChem CID129340407
Molecular FormulaC14H21FN4S
Molecular Weight296.41 g/mol
Exact Mass296.15
IUPAC Name(3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine
SMILESF[C@H]1C[C@@H](CN[C@H]2CCCSC2)N(c2cccnn2)C1
InChIInChI=1S/C14H21FN4S/c15-11-7-13(8-16-12-3-2-6-20-10-12)19(9-11)14-4-1-5-17-18-14/h1,4-5,11-13,16H,2-3,6-10H2/t11-,12-,13-/m0/s1
InChIKeyPVNPYEMRCGDPFW-AVGNSLFASA-N
XLogP1.88
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine with MolForge

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Related Compounds

4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 129342966
(2S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]oxane-2-carboxamide
CID 129346080
1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine
CID 128972211
N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-3-(furan-3-yl)propanamide
CID 128972811
N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 128972201
N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 128973573
(3R)-N-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]thian-3-amine
CID 99853750
N-[(2-methoxy-3-pyridinyl)methyl]thian-3-amine
CID 62870914
3-[2-(bromomethyl)pyrrolidin-1-yl]pyridazine
CID 80668055
2-[(thian-3-ylamino)methyl]phenol
CID 115676061
(1-pyridazin-3-ylpyrrolidin-2-yl)methanol
CID 62482647
1-[(2S,4R)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]-N-methylmethanamine
CID 124710405

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine?
The IUPAC name of (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine (CID 129340407) is (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine.
What is the SMILES notation for (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine?
The canonical SMILES for (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine is F[C@H]1C[C@@H](CN[C@H]2CCCSC2)N(c2cccnn2)C1.
What is the InChIKey of (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine?
The InChIKey is PVNPYEMRCGDPFW-AVGNSLFASA-N. The full InChI is InChI=1S/C14H21FN4S/c15-11-7-13(8-16-12-3-2-6-20-10-12)19(9-11)14-4-1-5-17-18-14/h1,4-5,11-13,16H,2-3,6-10H2/t11-,12-,13-/m0/s1.
What are the key properties of (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine?
(3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine has a molecular weight of 296.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]thian-3-amine is sourced from PubChem (CID 129340407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).