5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

C34H34FN7O3 — CID 156828866

IUPAC5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)nc4n3CC3CC3)c(C)c12
InChIInChI=1S/C34H34FN7O3/c1-18-30(39-42-15-23(11-29(45-2)31(18)42)34(44)40-16-24(35)12-25(36)17-40)28-10-21-6-8-27(38-32(21)41(28)14-19-3-4-19)20-5-7-26-22(9-20)13-37-33(26)43/h5-11,15,19,24-25H,3-4,12-14,16-17,36H2,1-2H3,(H,37,43)/t24-,25-/m1/s1
InChIKeyDGHLWJSWFXMKAH-JWQCQUIFSA-N
MW607.69 g/mol
LogP4.50
Rot. Bonds6

About 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 156828866) has the molecular formula C34H34FN7O3 and a molecular weight of 607.69 g/mol. Its IUPAC name is 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID156828866
Molecular FormulaC34H34FN7O3
Molecular Weight607.69 g/mol
Exact Mass607.27
IUPAC Name5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)nc4n3CC3CC3)c(C)c12
InChIInChI=1S/C34H34FN7O3/c1-18-30(39-42-15-23(11-29(45-2)31(18)42)34(44)40-16-24(35)12-25(36)17-40)28-10-21-6-8-27(38-32(21)41(28)14-19-3-4-19)20-5-7-26-22(9-20)13-37-33(26)43/h5-11,15,19,24-25H,3-4,12-14,16-17,36H2,1-2H3,(H,37,43)/t24-,25-/m1/s1
InChIKeyDGHLWJSWFXMKAH-JWQCQUIFSA-N
XLogP4.50
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.69
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (CID 156828866) is 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)nc4n3CC3CC3)c(C)c12.
What is the InChIKey of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is DGHLWJSWFXMKAH-JWQCQUIFSA-N. The full InChI is InChI=1S/C34H34FN7O3/c1-18-30(39-42-15-23(11-29(45-2)31(18)42)34(44)40-16-24(35)12-25(36)17-40)28-10-21-6-8-27(38-32(21)41(28)14-19-3-4-19)20-5-7-26-22(9-20)13-37-33(26)43/h5-11,15,19,24-25H,3-4,12-14,16-17,36H2,1-2H3,(H,37,43)/t24-,25-/m1/s1.
What are the key properties of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 607.69 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 156828866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).