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

C20H18ClFN4O2 — CID 158593135

IUPAC(1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H18ClFN4O2/c21-11-4-13-14(7-24-18(13)23-6-11)19-25-8-15(22)16(26-19)5-12-9-1-2-10(3-9)17(12)20(27)28/h4,6-10,12,17H,1-3,5H2,(H,23,24)(H,27,28)/t9-,10+,12-,17+/m0/s1
InChIKeyKXPFIJBPQWJHIS-DKQCNTTFSA-N
MW400.84 g/mol
LogP4.10
Rot. Bonds4

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

(1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 158593135) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID158593135
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name(1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H18ClFN4O2/c21-11-4-13-14(7-24-18(13)23-6-11)19-25-8-15(22)16(26-19)5-12-9-1-2-10(3-9)17(12)20(27)28/h4,6-10,12,17H,1-3,5H2,(H,23,24)(H,27,28)/t9-,10+,12-,17+/m0/s1
InChIKeyKXPFIJBPQWJHIS-DKQCNTTFSA-N
XLogP4.10
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid 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
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145402050
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
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
CID 155545038
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 158593135) is (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KXPFIJBPQWJHIS-DKQCNTTFSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c21-11-4-13-14(7-24-18(13)23-6-11)19-25-8-15(22)16(26-19)5-12-9-1-2-10(3-9)17(12)20(27)28/h4,6-10,12,17H,1-3,5H2,(H,23,24)(H,27,28)/t9-,10+,12-,17+/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 400.84 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 158593135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).