carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium

C67H67Cl3F3N12O7Pd- — CID 158593132

About carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium

carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium (PubChem CID 158593132) has the molecular formula C67H67Cl3F3N12O7Pd- and a molecular weight of 1422.12 g/mol. Its IUPAC name is carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium.

Molecular Properties

• Compound Name: carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium
• PubChem CID: 158593132
• Molecular Formula: C67H67Cl3F3N12O7Pd-
• Molecular Weight: 1422.12 g/mol
• Exact Mass: 1419.33
• IUPAC Name: carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium
• SMILES: CC1CCCO1.COC(=O)[C@H]1C2C=CC(C2)C1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(O)[C@@H]1C2CC[C@@H](C2)C1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(O)[C@H]1C2CC[C@@H](C2)C1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[CH3-].[Pd]
• InChI: InChI=1S/C21H18ClFN4O2.2C20H18ClFN4O2.C5H10O.CH3.Pd/c1-29-21(28)18-11-3-2-10(4-11)13(18)6-17-16(23)9-26-20(27-17)15-8-25-19-14(15)5-12(22)7-24-19;2*21-11-4-13-14(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;1-5-3-2-4-6-5;;/h2-3,5,7-11,13,18H,4,6H2,1H3,(H,24,25);2*4,6-10,12,17H,1-3,5H2,(H,23,24)(H,27,28);5H,2-4H2,1H3;1H3;/q;;;;-1;/t10?,11?,13?,18-;9-,10?,12?,17+;9-,10?,12?,17-;;;/m000.../s1
• InChIKey: BSNZIFMUNUKYLS-SFZCQIDOSA-N
• XLogP: 13.80
• TPSA: 273.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.12
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium?

The IUPAC name of carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium (CID 158593132) is carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium.

What is the SMILES notation for carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium?

The canonical SMILES for carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium is CC1CCCO1.COC(=O)[C@H]1C2C=CC(C2)C1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(O)[C@@H]1C2CC[C@@H](C2)C1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(O)[C@H]1C2CC[C@@H](C2)C1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[CH3-].[Pd].

What is the InChIKey of carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium?

The InChIKey is BSNZIFMUNUKYLS-SFZCQIDOSA-N. The full InChI is InChI=1S/C21H18ClFN4O2.2C20H18ClFN4O2.C5H10O.CH3.Pd/c1-29-21(28)18-11-3-2-10(4-11)13(18)6-17-16(23)9-26-20(27-17)15-8-25-19-14(15)5-12(22)7-24-19;2*21-11-4-13-14(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;1-5-3-2-4-6-5;;/h2-3,5,7-11,13,18H,4,6H2,1H3,(H,24,25);2*4,6-10,12,17H,1-3,5H2,(H,23,24)(H,27,28);5H,2-4H2,1H3;1H3;/q;;;;-1;/t10?,11?,13?,18-;9-,10?,12?,17+;9-,10?,12?,17-;;;/m000.../s1.

What are the key properties of carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium?

carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium has a molecular weight of 1422.12 g/mol, XLogP of 13.80, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;(2S,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;(2R,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;methyl (2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-methyloxolane;palladium is sourced from PubChem (CID 158593132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).