[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H34FN9O2 — CID 166493838

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccn6nc(C)cc6n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H34FN9O2/c1-18-10-29-36-25(8-9-43(29)39-18)24-7-6-20-12-27(42(31(20)37-24)15-19-4-5-19)32-38-26-11-21(13-28(45-3)30(26)40(32)2)33(44)41-16-22(34)14-23(35)17-41/h6-13,19,22-23H,4-5,14-17,35H2,1-3H3/t22-,23-/m1/s1
InChIKeyATTNJTRUWLVMCT-DHIUTWEWSA-N
MW607.69 g/mol
LogP4.54
Rot. Bonds6

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493838) has the molecular formula C33H34FN9O2 and a molecular weight of 607.69 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493838
Molecular FormulaC33H34FN9O2
Molecular Weight607.69 g/mol
Exact Mass607.28
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccn6nc(C)cc6n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H34FN9O2/c1-18-10-29-36-25(8-9-43(29)39-18)24-7-6-20-12-27(42(31(20)37-24)15-19-4-5-19)32-38-26-11-21(13-28(45-3)30(26)40(32)2)33(44)41-16-22(34)14-23(35)17-41/h6-13,19,22-23H,4-5,14-17,35H2,1-3H3/t22-,23-/m1/s1
InChIKeyATTNJTRUWLVMCT-DHIUTWEWSA-N
XLogP4.54
TPSA121.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.69
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-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]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493838) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccn6nc(C)cc6n5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is ATTNJTRUWLVMCT-DHIUTWEWSA-N. The full InChI is InChI=1S/C33H34FN9O2/c1-18-10-29-36-25(8-9-43(29)39-18)24-7-6-20-12-27(42(31(20)37-24)15-19-4-5-19)32-38-26-11-21(13-28(45-3)30(26)40(32)2)33(44)41-16-22(34)14-23(35)17-41/h6-13,19,22-23H,4-5,14-17,35H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 607.69 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).