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 hydrogen

C25H30F2N6OS — CID 167709964

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;molecular hydrogen
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H]6NCCC(F)(F)[C@@H]6C5)ccc4C3)sc2n1.[H][H]
InChIInChI=1S/C25H28F2N6OS.H2/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);1H/t15-,17+,19-;/m0./s1
InChIKeyZRFJEEXTBXBTJK-RLZMZCEFSA-N
MW500.62 g/mol
LogP3.55
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;molecular hydrogen

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 hydrogen (PubChem CID 167709964) has the molecular formula C25H30F2N6OS and a molecular weight of 500.62 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 hydrogen.

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;molecular hydrogen
PubChem CID167709964
Molecular FormulaC25H30F2N6OS
Molecular Weight500.62 g/mol
Exact Mass500.22
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;molecular hydrogen
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H]6NCCC(F)(F)[C@@H]6C5)ccc4C3)sc2n1.[H][H]
InChIInChI=1S/C25H28F2N6OS.H2/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);1H/t15-,17+,19-;/m0./s1
InChIKeyZRFJEEXTBXBTJK-RLZMZCEFSA-N
XLogP3.55
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.55
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;molecular hydrogen with MolForge

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Related Compounds

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11-Methyl-4-[2-(4-quinolin-2-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
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Vgti-A3-03
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7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
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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;molecular hydrogen?
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;molecular hydrogen (CID 167709964) 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 hydrogen.
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;molecular hydrogen?
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;molecular hydrogen is Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H]6NCCC(F)(F)[C@@H]6C5)ccc4C3)sc2n1.[H][H].
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;molecular hydrogen?
The InChIKey is ZRFJEEXTBXBTJK-RLZMZCEFSA-N. The full InChI is InChI=1S/C25H28F2N6OS.H2/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);1H/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;molecular hydrogen?
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 hydrogen has a molecular weight of 500.62 g/mol, XLogP of 3.55, 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;molecular hydrogen is sourced from PubChem (CID 167709964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).