N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide

C25H28F2N6OS — CID 166493050

IUPACN-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H]6NCCC(F)(F)[C@@H]6C5)ccc4C3)sc2n1
InChIInChI=1S/C25H28F2N6OS/c1-13-2-5-16-21(28)22(35-24(16)30-13)23(34)31-15-4-6-18-14(10-15)3-7-20(32-18)33-11-17-19(12-33)29-9-8-25(17,26)27/h2-3,5,7,15,17,19,29H,4,6,8-12,28H2,1H3,(H,31,34)/t15-,17+,19-/m0/s1
InChIKeyFFBLSVKLAPMBMU-WDYCEAGBSA-N
MW498.60 g/mol
LogP3.30
Rot. Bonds3

About N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide

N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 166493050) has the molecular formula C25H28F2N6OS and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID166493050
Molecular FormulaC25H28F2N6OS
Molecular Weight498.60 g/mol
Exact Mass498.20
IUPAC NameN-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H]6NCCC(F)(F)[C@@H]6C5)ccc4C3)sc2n1
InChIInChI=1S/C25H28F2N6OS/c1-13-2-5-16-21(28)22(35-24(16)30-13)23(34)31-15-4-6-18-14(10-15)3-7-20(32-18)33-11-17-19(12-33)29-9-8-25(17,26)27/h2-3,5,7,15,17,19,29H,4,6,8-12,28H2,1H3,(H,31,34)/t15-,17+,19-/m0/s1
InChIKeyFFBLSVKLAPMBMU-WDYCEAGBSA-N
XLogP3.30
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 166493050) is N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H]6NCCC(F)(F)[C@@H]6C5)ccc4C3)sc2n1.
What is the InChIKey of N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is FFBLSVKLAPMBMU-WDYCEAGBSA-N. The full InChI is InChI=1S/C25H28F2N6OS/c1-13-2-5-16-21(28)22(35-24(16)30-13)23(34)31-15-4-6-18-14(10-15)3-7-20(32-18)33-11-17-19(12-33)29-9-8-25(17,26)27/h2-3,5,7,15,17,19,29H,4,6,8-12,28H2,1H3,(H,31,34)/t15-,17+,19-/m0/s1.
What are the key properties of N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?
N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2-[(4aR,7aR)-4,4-difluoro-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 166493050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).