(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C21H19ClFN9 — CID 59589203

About (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 59589203) has the molecular formula C21H19ClFN9 and a molecular weight of 451.90 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• PubChem CID: 59589203
• Molecular Formula: C21H19ClFN9
• Molecular Weight: 451.90 g/mol
• Exact Mass: 451.14
• IUPAC Name: (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• SMILES: N#CC[C@@H]([C@H]1CCN(c2nc(Cl)c(N)cc2F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C21H19ClFN9/c22-19-16(25)7-15(23)21(30-19)31-6-3-12(9-31)17(1-4-24)32-10-13(8-29-32)18-14-2-5-26-20(14)28-11-27-18/h2,5,7-8,10-12,17H,1,3,6,9,25H2,(H,26,27,28)/t12-,17-/m0/s1
• InChIKey: XUTQBJPUOCOABD-SJCJKPOMSA-N
• XLogP: 3.57
• TPSA: 125.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.90
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The IUPAC name of (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 59589203) is (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

What is the SMILES notation for (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The canonical SMILES for (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CC[C@@H]([C@H]1CCN(c2nc(Cl)c(N)cc2F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The InChIKey is XUTQBJPUOCOABD-SJCJKPOMSA-N. The full InChI is InChI=1S/C21H19ClFN9/c22-19-16(25)7-15(23)21(30-19)31-6-3-12(9-31)17(1-4-24)32-10-13(8-29-32)18-14-2-5-26-20(14)28-11-27-18/h2,5,7-8,10-12,17H,1,3,6,9,25H2,(H,26,27,28)/t12-,17-/m0/s1.

What are the key properties of (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 451.90 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59589203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).