1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride

C23H27ClFN5O2S — CID 44529080

IUPAC1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4cc5c(cn4)OCS5)C3)c2n1.Cl
InChIInChI=1S/C23H26FN5O2S.ClH/c1-30-22-3-2-19-23(28-22)17(18(24)11-27-19)5-7-29-6-4-15(13-29)9-25-10-16-8-21-20(12-26-16)31-14-32-21;/h2-3,8,11-12,15,25H,4-7,9-10,13-14H2,1H3;1H/t15-;/m0./s1
InChIKeyAAPDHHVLBCTEHY-RSAXXLAASA-N
MW492.02 g/mol
LogP3.69
Rot. Bonds8

About 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride

1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride (PubChem CID 44529080) has the molecular formula C23H27ClFN5O2S and a molecular weight of 492.02 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride
PubChem CID44529080
Molecular FormulaC23H27ClFN5O2S
Molecular Weight492.02 g/mol
Exact Mass491.16
IUPAC Name1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4cc5c(cn4)OCS5)C3)c2n1.Cl
InChIInChI=1S/C23H26FN5O2S.ClH/c1-30-22-3-2-19-23(28-22)17(18(24)11-27-19)5-7-29-6-4-15(13-29)9-25-10-16-8-21-20(12-26-16)31-14-32-21;/h2-3,8,11-12,15,25H,4-7,9-10,13-14H2,1H3;1H/t15-;/m0./s1
InChIKeyAAPDHHVLBCTEHY-RSAXXLAASA-N
XLogP3.69
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride (CID 44529080) is 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride is COc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4cc5c(cn4)OCS5)C3)c2n1.Cl.
What is the InChIKey of 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride?
The InChIKey is AAPDHHVLBCTEHY-RSAXXLAASA-N. The full InChI is InChI=1S/C23H26FN5O2S.ClH/c1-30-22-3-2-19-23(28-22)17(18(24)11-27-19)5-7-29-6-4-15(13-29)9-25-10-16-8-21-20(12-26-16)31-14-32-21;/h2-3,8,11-12,15,25H,4-7,9-10,13-14H2,1H3;1H/t15-;/m0./s1.
What are the key properties of 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride?
1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride has a molecular weight of 492.02 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 44529080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).