(1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H22FN7O2 — CID 68780656

About (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68780656) has the molecular formula C18H22FN7O2 and a molecular weight of 387.42 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 68780656
• Molecular Formula: C18H22FN7O2
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.18
• IUPAC Name: (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: C[C@@H](O)Cn1cc(Nc2ncc(F)c(N[C@@H]3[C@H](C(N)=O)[C@H]4C=C[C@@H]3C4)n2)cn1
• InChI: InChI=1S/C18H22FN7O2/c1-9(27)7-26-8-12(5-22-26)23-18-21-6-13(19)17(25-18)24-15-11-3-2-10(4-11)14(15)16(20)28/h2-3,5-6,8-11,14-15,27H,4,7H2,1H3,(H2,20,28)(H2,21,23,24,25)/t9-,10+,11-,14-,15+/m1/s1
• InChIKey: YVSLWXDYSJAARW-YHXLARSLSA-N
• XLogP: 1.02
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68780656) is (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is C[C@@H](O)Cn1cc(Nc2ncc(F)c(N[C@@H]3[C@H](C(N)=O)[C@H]4C=C[C@@H]3C4)n2)cn1.

What is the InChIKey of (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is YVSLWXDYSJAARW-YHXLARSLSA-N. The full InChI is InChI=1S/C18H22FN7O2/c1-9(27)7-26-8-12(5-22-26)23-18-21-6-13(19)17(25-18)24-15-11-3-2-10(4-11)14(15)16(20)28/h2-3,5-6,8-11,14-15,27H,4,7H2,1H3,(H2,20,28)(H2,21,23,24,25)/t9-,10+,11-,14-,15+/m1/s1.

What are the key properties of (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68780656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).