3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C26H25FN6O2S — CID 167224682

IUPAC3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4c(C#N)c(N5CC6NC(C5)C5CC65)cc(F)c4C3)sc2n1
InChIInChI=1S/C26H25FN6O2S/c1-11-2-3-13-22(29)24(36-26(13)30-11)25(34)31-12-4-16-18(27)6-21(17(7-28)23(16)35-10-12)33-8-19-14-5-15(14)20(9-33)32-19/h2-3,6,12,14-15,19-20,32H,4-5,8-10,29H2,1H3,(H,31,34)/t12-,14?,15?,19?,20?/m1/s1
InChIKeyPXCQHUFNGUCUMN-RBACWFBZSA-N
MW504.59 g/mol
LogP2.73
Rot. Bonds3

About 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 167224682) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID167224682
Molecular FormulaC26H25FN6O2S
Molecular Weight504.59 g/mol
Exact Mass504.17
IUPAC Name3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4c(C#N)c(N5CC6NC(C5)C5CC65)cc(F)c4C3)sc2n1
InChIInChI=1S/C26H25FN6O2S/c1-11-2-3-13-22(29)24(36-26(13)30-11)25(34)31-12-4-16-18(27)6-21(17(7-28)23(16)35-10-12)33-8-19-14-5-15(14)20(9-33)32-19/h2-3,6,12,14-15,19-20,32H,4-5,8-10,29H2,1H3,(H,31,34)/t12-,14?,15?,19?,20?/m1/s1
InChIKeyPXCQHUFNGUCUMN-RBACWFBZSA-N
XLogP2.73
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 167224682) is 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4c(C#N)c(N5CC6NC(C5)C5CC65)cc(F)c4C3)sc2n1.
What is the InChIKey of 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PXCQHUFNGUCUMN-RBACWFBZSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-11-2-3-13-22(29)24(36-26(13)30-11)25(34)31-12-4-16-18(27)6-21(17(7-28)23(16)35-10-12)33-8-19-14-5-15(14)20(9-33)32-19/h2-3,6,12,14-15,19-20,32H,4-5,8-10,29H2,1H3,(H,31,34)/t12-,14?,15?,19?,20?/m1/s1.
What are the key properties of 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-8-cyano-7-(7,9-diazatricyclo[3.3.1.02,4]nonan-7-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 167224682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).