3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C34H33FN8O4 — CID 166493624

IUPAC3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(-c6noc(=O)[nH]6)cc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H33FN8O4/c1-41-29-26(11-22(13-28(29)46-2)33(44)42-16-23(35)14-24(36)17-42)38-32(41)27-12-21-9-10-25(37-31(21)43(27)15-18-3-4-18)19-5-7-20(8-6-19)30-39-34(45)47-40-30/h5-13,18,23-24H,3-4,14-17,36H2,1-2H3,(H,39,40,45)/t23-,24-/m1/s1
InChIKeyLVOLHDIEZDJLHE-DNQXCXABSA-N
MW636.69 g/mol
LogP4.53
Rot. Bonds7

About 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 166493624) has the molecular formula C34H33FN8O4 and a molecular weight of 636.69 g/mol. Its IUPAC name is 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID166493624
Molecular FormulaC34H33FN8O4
Molecular Weight636.69 g/mol
Exact Mass636.26
IUPAC Name3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(-c6noc(=O)[nH]6)cc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H33FN8O4/c1-41-29-26(11-22(13-28(29)46-2)33(44)42-16-23(35)14-24(36)17-42)38-32(41)27-12-21-9-10-25(37-31(21)43(27)15-18-3-4-18)19-5-7-20(8-6-19)30-39-34(45)47-40-30/h5-13,18,23-24H,3-4,14-17,36H2,1-2H3,(H,39,40,45)/t23-,24-/m1/s1
InChIKeyLVOLHDIEZDJLHE-DNQXCXABSA-N
XLogP4.53
TPSA150.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.69
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 166493624) is 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(-c6noc(=O)[nH]6)cc5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is LVOLHDIEZDJLHE-DNQXCXABSA-N. The full InChI is InChI=1S/C34H33FN8O4/c1-41-29-26(11-22(13-28(29)46-2)33(44)42-16-23(35)14-24(36)17-42)38-32(41)27-12-21-9-10-25(37-31(21)43(27)15-18-3-4-18)19-5-7-20(8-6-19)30-39-34(45)47-40-30/h5-13,18,23-24H,3-4,14-17,36H2,1-2H3,(H,39,40,45)/t23-,24-/m1/s1.
What are the key properties of 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 636.69 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 166493624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).