methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate

C21H20ClFN4O2 — CID 157284356

IUPACmethyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C2)C1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C21H20ClFN4O2/c1-29-21(28)18-11-3-2-10(4-11)13(18)6-17-16(23)9-26-20(27-17)15-8-25-19-14(15)5-12(22)7-24-19/h5,7-11,13,18H,2-4,6H2,1H3,(H,24,25)/t10?,11?,13?,18-/m0/s1
InChIKeyYDTKVTXQTMXWKK-GNTHLIOLSA-N
MW414.87 g/mol
LogP4.19
Rot. Bonds4

About methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate

methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 157284356) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID157284356
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Namemethyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C2)C1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C21H20ClFN4O2/c1-29-21(28)18-11-3-2-10(4-11)13(18)6-17-16(23)9-26-20(27-17)15-8-25-19-14(15)5-12(22)7-24-19/h5,7-11,13,18H,2-4,6H2,1H3,(H,24,25)/t10?,11?,13?,18-/m0/s1
InChIKeyYDTKVTXQTMXWKK-GNTHLIOLSA-N
XLogP4.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
cis-(1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 68007079
(1S,2S)-2-(2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 68007420
(1R,2S,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 90161819
trans-(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-(2-methoxyethyl)cyclohexane-1-carboxylic acid
CID 118708565
(1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 118708566
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 49853751
methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388617
(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388618
methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388619
(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388620
(1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide
CID 59613985

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 157284356) is methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1C2CCC(C2)C1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YDTKVTXQTMXWKK-GNTHLIOLSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-29-21(28)18-11-3-2-10(4-11)13(18)6-17-16(23)9-26-20(27-17)15-8-25-19-14(15)5-12(22)7-24-19/h5,7-11,13,18H,2-4,6H2,1H3,(H,24,25)/t10?,11?,13?,18-/m0/s1.
What are the key properties of methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 414.87 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 157284356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).