[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone

C33H37FN8O2 — CID 177126443

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4cccc5c4n3CCN5Cc3cnn(C)c3)n(CC3CC3)c12
InChIInChI=1S/C33H37FN8O2/c1-38-15-21(14-36-38)16-39-8-9-41-28(11-22-4-3-5-27(39)30(22)41)32-37-26-10-23(33(43)40-18-24(34)13-25(35)19-40)12-29(44-2)31(26)42(32)17-20-6-7-20/h3-5,10-12,14-15,20,24-25H,6-9,13,16-19,35H2,1-2H3/t24-,25-/m1/s1
InChIKeyOUDCPJTWBLYZHR-JWQCQUIFSA-N
MW596.71 g/mol
LogP4.34
Rot. Bonds7

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone (PubChem CID 177126443) has the molecular formula C33H37FN8O2 and a molecular weight of 596.71 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone
PubChem CID177126443
Molecular FormulaC33H37FN8O2
Molecular Weight596.71 g/mol
Exact Mass596.30
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4cccc5c4n3CCN5Cc3cnn(C)c3)n(CC3CC3)c12
InChIInChI=1S/C33H37FN8O2/c1-38-15-21(14-36-38)16-39-8-9-41-28(11-22-4-3-5-27(39)30(22)41)32-37-26-10-23(33(43)40-18-24(34)13-25(35)19-40)12-29(44-2)31(26)42(32)17-20-6-7-20/h3-5,10-12,14-15,20,24-25H,6-9,13,16-19,35H2,1-2H3/t24-,25-/m1/s1
InChIKeyOUDCPJTWBLYZHR-JWQCQUIFSA-N
XLogP4.34
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone (CID 177126443) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4cccc5c4n3CCN5Cc3cnn(C)c3)n(CC3CC3)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone?
The InChIKey is OUDCPJTWBLYZHR-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H37FN8O2/c1-38-15-21(14-36-38)16-39-8-9-41-28(11-22-4-3-5-27(39)30(22)41)32-37-26-10-23(33(43)40-18-24(34)13-25(35)19-40)12-29(44-2)31(26)42(32)17-20-6-7-20/h3-5,10-12,14-15,20,24-25H,6-9,13,16-19,35H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone has a molecular weight of 596.71 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-7-methoxy-2-[9-[(1-methylpyrazol-4-yl)methyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 177126443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).