(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide

C26H28F2N4O4 — CID 142504015

IUPAC(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3CC[C@@H](O)[C@@H]3C(=O)Nc3ccc4[nH]ccc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H28F2N4O4/c1-36-17-4-2-16(3-5-17)25(10-12-26(27,28)13-11-25)24(35)32-15-9-20(33)22(32)23(34)31-21-7-6-18-19(30-21)8-14-29-18/h2-8,14,20,22,29,33H,9-13,15H2,1H3,(H,30,31,34)/t20-,22-/m1/s1
InChIKeyWHYFJSMHGWNYIC-IFMALSPDSA-N
MW498.53 g/mol
LogP3.62
Rot. Bonds5

About (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide

(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 142504015) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide
PubChem CID142504015
Molecular FormulaC26H28F2N4O4
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC Name(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3CC[C@@H](O)[C@@H]3C(=O)Nc3ccc4[nH]ccc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H28F2N4O4/c1-36-17-4-2-16(3-5-17)25(10-12-26(27,28)13-11-25)24(35)32-15-9-20(33)22(32)23(34)31-21-7-6-18-19(30-21)8-14-29-18/h2-8,14,20,22,29,33H,9-13,15H2,1H3,(H,30,31,34)/t20-,22-/m1/s1
InChIKeyWHYFJSMHGWNYIC-IFMALSPDSA-N
XLogP3.62
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide (CID 142504015) is (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide is COc1ccc(C2(C(=O)N3CC[C@@H](O)[C@@H]3C(=O)Nc3ccc4[nH]ccc4n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is WHYFJSMHGWNYIC-IFMALSPDSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c1-36-17-4-2-16(3-5-17)25(10-12-26(27,28)13-11-25)24(35)32-15-9-20(33)22(32)23(34)31-21-7-6-18-19(30-21)8-14-29-18/h2-8,14,20,22,29,33H,9-13,15H2,1H3,(H,30,31,34)/t20-,22-/m1/s1.
What are the key properties of (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-hydroxy-N-(1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142504015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).