methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate

C23H22ClFN6O2 — CID 146523279

IUPACmethyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate
SMILESCOC(=O)N[C@H]1C2CCC(CC2)[C@@H]1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C23H22ClFN6O2/c1-33-23(32)29-18-11-2-4-12(5-3-11)19(18)31-10-17(24)16-9-28-21(30-22(16)31)15-8-27-20-14(15)6-13(25)7-26-20/h6-12,18-19H,2-5H2,1H3,(H,26,27)(H,29,32)/t11?,12?,18-,19-/m0/s1
InChIKeyDVRZXQLDZKQRKW-UHBICSCXSA-N
MW468.92 g/mol
LogP4.85
Rot. Bonds3

About methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate

methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 146523279) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate
PubChem CID146523279
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Namemethyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate
SMILESCOC(=O)N[C@H]1C2CCC(CC2)[C@@H]1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C23H22ClFN6O2/c1-33-23(32)29-18-11-2-4-12(5-3-11)19(18)31-10-17(24)16-9-28-21(30-22(16)31)15-8-27-20-14(15)6-13(25)7-26-20/h6-12,18-19H,2-5H2,1H3,(H,26,27)(H,29,32)/t11?,12?,18-,19-/m0/s1
InChIKeyDVRZXQLDZKQRKW-UHBICSCXSA-N
XLogP4.85
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146523569
trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate
CID 146523231
3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea
CID 163424600
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155568031
(2R,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 142462897
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine
CID 142462930
(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170698688
ethyl (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate
CID 146523240
7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
CID 142462958
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 118728822
2-aminoethyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 162500465
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate (CID 146523279) is methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate is COC(=O)N[C@H]1C2CCC(CC2)[C@@H]1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is DVRZXQLDZKQRKW-UHBICSCXSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-33-23(32)29-18-11-2-4-12(5-3-11)19(18)31-10-17(24)16-9-28-21(30-22(16)31)15-8-27-20-14(15)6-13(25)7-26-20/h6-12,18-19H,2-5H2,1H3,(H,26,27)(H,29,32)/t11?,12?,18-,19-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate?
methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 468.92 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 146523279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).