(6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride

C21H20ClF2N5O2 — CID 155536573

IUPAC(6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2CCC(C3CC32)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H19F2N5O2.ClH/c22-8-3-13-14(6-25-18(13)24-5-8)19-26-7-15(23)20(28-19)27-17-10-2-1-9(11-4-12(10)11)16(17)21(29)30;/h3,5-7,9-12,16-17H,1-2,4H2,(H,24,25)(H,29,30)(H,26,27,28);1H/t9?,10?,11?,12?,16-,17-;/m0./s1
InChIKeyCOKZRCBGEYNLGJ-DRRXHCHPSA-N
MW447.87 g/mol
LogP3.88
Rot. Bonds4

About (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride

(6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride (PubChem CID 155536573) has the molecular formula C21H20ClF2N5O2 and a molecular weight of 447.87 g/mol. Its IUPAC name is (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride
PubChem CID155536573
Molecular FormulaC21H20ClF2N5O2
Molecular Weight447.87 g/mol
Exact Mass447.13
IUPAC Name(6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2CCC(C3CC32)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H19F2N5O2.ClH/c22-8-3-13-14(6-25-18(13)24-5-8)19-26-7-15(23)20(28-19)27-17-10-2-1-9(11-4-12(10)11)16(17)21(29)30;/h3,5-7,9-12,16-17H,1-2,4H2,(H,24,25)(H,29,30)(H,26,27,28);1H/t9?,10?,11?,12?,16-,17-;/m0./s1
InChIKeyCOKZRCBGEYNLGJ-DRRXHCHPSA-N
XLogP3.88
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride?
The IUPAC name of (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride (CID 155536573) is (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride.
What is the SMILES notation for (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride?
The canonical SMILES for (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1C2CCC(C3CC32)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride?
The InChIKey is COKZRCBGEYNLGJ-DRRXHCHPSA-N. The full InChI is InChI=1S/C21H19F2N5O2.ClH/c22-8-3-13-14(6-25-18(13)24-5-8)19-26-7-15(23)20(28-19)27-17-10-2-1-9(11-4-12(10)11)16(17)21(29)30;/h3,5-7,9-12,16-17H,1-2,4H2,(H,24,25)(H,29,30)(H,26,27,28);1H/t9?,10?,11?,12?,16-,17-;/m0./s1.
What are the key properties of (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride?
(6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride has a molecular weight of 447.87 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 155536573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).