3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C22H25F2N5OS — CID 155542593

IUPAC3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCN[C@H]1CCN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C1
InChIInChI=1S/C22H25F2N5OS/c1-12-3-4-15-19(25)20(31-22(15)28-12)21(30)27-7-5-13-9-17(24)18(10-16(13)23)29-8-6-14(11-29)26-2/h3-4,9-10,14,26H,5-8,11,25H2,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyIEIOWRUNQAFZKJ-AWEZNQCLSA-N
MW445.54 g/mol
LogP3.24
Rot. Bonds6

About 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155542593) has the molecular formula C22H25F2N5OS and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155542593
Molecular FormulaC22H25F2N5OS
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCN[C@H]1CCN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C1
InChIInChI=1S/C22H25F2N5OS/c1-12-3-4-15-19(25)20(31-22(15)28-12)21(30)27-7-5-13-9-17(24)18(10-16(13)23)29-8-6-14(11-29)26-2/h3-4,9-10,14,26H,5-8,11,25H2,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyIEIOWRUNQAFZKJ-AWEZNQCLSA-N
XLogP3.24
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155542593) is 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is CN[C@H]1CCN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C1.
What is the InChIKey of 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is IEIOWRUNQAFZKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25F2N5OS/c1-12-3-4-15-19(25)20(31-22(15)28-12)21(30)27-7-5-13-9-17(24)18(10-16(13)23)29-8-6-14(11-29)26-2/h3-4,9-10,14,26H,5-8,11,25H2,1-2H3,(H,27,30)/t14-/m0/s1.
What are the key properties of 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[2,5-difluoro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155542593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).