(2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

C25H28FN5O3 — CID 146500378

IUPAC(2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(C)(C)C2)cc1
InChIInChI=1S/C25H28FN5O3/c1-24(2)13-25(14-24,15-4-6-17(34-3)7-5-15)23(33)31-12-16(26)10-20(31)22(32)29-21-9-8-18-19(28-21)11-27-30-18/h4-9,11,16,20H,10,12-14H2,1-3H3,(H,27,30)(H,28,29,32)/t16-,20-/m1/s1
InChIKeyYVOJLAOIQUZUQF-OXQOHEQNSA-N
MW465.53 g/mol
LogP3.60
Rot. Bonds5

About (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

(2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 146500378) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
PubChem CID146500378
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name(2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(C)(C)C2)cc1
InChIInChI=1S/C25H28FN5O3/c1-24(2)13-25(14-24,15-4-6-17(34-3)7-5-15)23(33)31-12-16(26)10-20(31)22(32)29-21-9-8-18-19(28-21)11-27-30-18/h4-9,11,16,20H,10,12-14H2,1-3H3,(H,27,30)(H,28,29,32)/t16-,20-/m1/s1
InChIKeyYVOJLAOIQUZUQF-OXQOHEQNSA-N
XLogP3.60
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (CID 146500378) is (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(C)(C)C2)cc1.
What is the InChIKey of (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is YVOJLAOIQUZUQF-OXQOHEQNSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-24(2)13-25(14-24,15-4-6-17(34-3)7-5-15)23(33)31-12-16(26)10-20(31)22(32)29-21-9-8-18-19(28-21)11-27-30-18/h4-9,11,16,20H,10,12-14H2,1-3H3,(H,27,30)(H,28,29,32)/t16-,20-/m1/s1.
What are the key properties of (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
(2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146500378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).