N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C52H48F2N10O6 — CID 136983788

About N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983788) has the molecular formula C52H48F2N10O6 and a molecular weight of 947.02 g/mol. Its IUPAC name is N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136983788
• Molecular Formula: C52H48F2N10O6
• Molecular Weight: 947.02 g/mol
• Exact Mass: 946.37
• IUPAC Name: N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(C2CCNc3c(C(=O)NC#CC(=O)N4CC(C5CCNc6c(C(N)=O)c(-c7ccc(Oc8ccccc8)cc7)nn65)C4)c(-c4ccc(Oc5ccc(F)cc5F)cc4)nn32)CC1
• InChI: InChI=1S/C52H48F2N10O6/c1-2-43(65)61-26-21-31(22-27-61)40-18-23-57-51-46(48(60-63(40)51)33-10-15-38(16-11-33)70-42-17-12-35(53)28-39(42)54)52(68)58-25-20-44(66)62-29-34(30-62)41-19-24-56-50-45(49(55)67)47(59-64(41)50)32-8-13-37(14-9-32)69-36-6-4-3-5-7-36/h2-17,28,31,34,40-41,56-57H,1,18-19,21-24,26-27,29-30H2,(H2,55,67)(H,58,68)
• InChIKey: IZLSPASZHZGVNC-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 190.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.02
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983788) is N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CCC(C2CCNc3c(C(=O)NC#CC(=O)N4CC(C5CCNc6c(C(N)=O)c(-c7ccc(Oc8ccccc8)cc7)nn65)C4)c(-c4ccc(Oc5ccc(F)cc5F)cc4)nn32)CC1.

What is the InChIKey of N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IZLSPASZHZGVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F2N10O6/c1-2-43(65)61-26-21-31(22-27-61)40-18-23-57-51-46(48(60-63(40)51)33-10-15-38(16-11-33)70-42-17-12-35(53)28-39(42)54)52(68)58-25-20-44(66)62-29-34(30-62)41-19-24-56-50-45(49(55)67)47(59-64(41)50)32-8-13-37(14-9-32)69-36-6-4-3-5-7-36/h2-17,28,31,34,40-41,56-57H,1,18-19,21-24,26-27,29-30H2,(H2,55,67)(H,58,68).

What are the key properties of N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 947.02 g/mol, XLogP of 7.36, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]azetidin-1-yl]-3-oxoprop-1-ynyl]-2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).