1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride

C68H80Cl2F4N20O8 — CID 167662255

About 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride

1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride (PubChem CID 167662255) has the molecular formula C68H80Cl2F4N20O8 and a molecular weight of 1452.42 g/mol. Its IUPAC name is 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride
• PubChem CID: 167662255
• Molecular Formula: C68H80Cl2F4N20O8
• Molecular Weight: 1452.42 g/mol
• Exact Mass: 1450.58
• IUPAC Name: 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1C2C=C(c3ccnc(Nc4cnn(C5(C(N)=O)CC5)c4)n3)CC1CC2.Cl.Cl.NC(=O)C1(n2cc(Nc3nccc(C4=CC5CCC(C4)C5)n3)cn2)CC1.NC(=O)C1(n2cc(Nc3nccc(C4=CC5CCC(C4)N5C(=O)[C@@H]4CC4(F)F)n3)cn2)CC1.O=C(O)[C@@H]1CC1(F)F
• InChI: InChI=1S/C23H29N7O3.C22H23F2N7O2.C19H22N6O.C4H4F2O2.2ClH/c1-22(2,3)33-21(32)30-16-4-5-17(30)11-14(10-16)18-6-9-25-20(28-18)27-15-12-26-29(13-15)23(7-8-23)19(24)31;23-22(24)9-16(22)18(32)31-14-1-2-15(31)8-12(7-14)17-3-6-26-20(29-17)28-13-10-27-30(11-13)21(4-5-21)19(25)33;20-17(26)19(4-5-19)25-11-15(10-22-25)23-18-21-6-3-16(24-18)14-8-12-1-2-13(7-12)9-14;5-4(6)1-2(4)3(7)8;;/h6,9-10,12-13,16-17H,4-5,7-8,11H2,1-3H3,(H2,24,31)(H,25,27,28);3,6-7,10-11,14-16H,1-2,4-5,8-9H2,(H2,25,33)(H,26,28,29);3,6,8,10-13H,1-2,4-5,7,9H2,(H2,20,26)(H,21,23,24);2H,1H2,(H,7,8);2*1H/t;14?,15?,16-;;2-;;/m.0.0../s1
• InChIKey: FWIRYYNUTJKNKC-PEZNADLVSA-N
• XLogP: 9.30
• TPSA: 383.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1452.42
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride?

The IUPAC name of 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride (CID 167662255) is 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride.

What is the SMILES notation for 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride?

The canonical SMILES for 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride is CC(C)(C)OC(=O)N1C2C=C(c3ccnc(Nc4cnn(C5(C(N)=O)CC5)c4)n3)CC1CC2.Cl.Cl.NC(=O)C1(n2cc(Nc3nccc(C4=CC5CCC(C4)C5)n3)cn2)CC1.NC(=O)C1(n2cc(Nc3nccc(C4=CC5CCC(C4)N5C(=O)[C@@H]4CC4(F)F)n3)cn2)CC1.O=C(O)[C@@H]1CC1(F)F.

What is the InChIKey of 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride?

The InChIKey is FWIRYYNUTJKNKC-PEZNADLVSA-N. The full InChI is InChI=1S/C23H29N7O3.C22H23F2N7O2.C19H22N6O.C4H4F2O2.2ClH/c1-22(2,3)33-21(32)30-16-4-5-17(30)11-14(10-16)18-6-9-25-20(28-18)27-15-12-26-29(13-15)23(7-8-23)19(24)31;23-22(24)9-16(22)18(32)31-14-1-2-15(31)8-12(7-14)17-3-6-26-20(29-17)28-13-10-27-30(11-13)21(4-5-21)19(25)33;20-17(26)19(4-5-19)25-11-15(10-22-25)23-18-21-6-3-16(24-18)14-8-12-1-2-13(7-12)9-14;5-4(6)1-2(4)3(7)8;;/h6,9-10,12-13,16-17H,4-5,7-8,11H2,1-3H3,(H2,24,31)(H,25,27,28);3,6-7,10-11,14-16H,1-2,4-5,8-9H2,(H2,25,33)(H,26,28,29);3,6,8,10-13H,1-2,4-5,7,9H2,(H2,20,26)(H,21,23,24);2H,1H2,(H,7,8);2*1H/t;14?,15?,16-;;2-;;/m.0.0../s1.

What are the key properties of 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride?

1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride has a molecular weight of 1452.42 g/mol, XLogP of 9.30, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(3-bicyclo[3.2.1]oct-2-enyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;tert-butyl 3-[2-[[1-(1-carbamoylcyclopropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carboxamide;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 167662255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).