cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

C19H19FIN5O2 — CID 70821959

About cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 70821959) has the molecular formula C19H19FIN5O2 and a molecular weight of 495.30 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 70821959
• Molecular Formula: C19H19FIN5O2
• Molecular Weight: 495.30 g/mol
• Exact Mass: 495.06
• IUPAC Name: cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(I)cc23)ncc1F
• InChI: InChI=1S/C19H19FIN5O2/c1-19(18(27)28)5-3-2-4-14(19)25-17-13(20)9-24-16(26-17)12-8-23-15-11(12)6-10(21)7-22-15/h6-9,14H,2-5H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-,19-/m0/s1
• InChIKey: COBREEDMAKHWSN-LIRRHRJNSA-N
• XLogP: 4.21
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.30
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (CID 70821959) is cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is C[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(I)cc23)ncc1F.

What is the InChIKey of cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is COBREEDMAKHWSN-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H19FIN5O2/c1-19(18(27)28)5-3-2-4-14(19)25-17-13(20)9-24-16(26-17)12-8-23-15-11(12)6-10(21)7-22-15/h6-9,14H,2-5H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-,19-/m0/s1.

What are the key properties of cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?

cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 495.30 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70821959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).