N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H49F2N11O5 — CID 170082734

About N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170082734) has the molecular formula C45H49F2N11O5 and a molecular weight of 861.95 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170082734
• Molecular Formula: C45H49F2N11O5
• Molecular Weight: 861.95 g/mol
• Exact Mass: 861.39
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H]1CN(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)CC[C@H]1OCC#Cc1cccc2c(N3CCC(=O)NC3=O)cncc12
• InChI: InChI=1S/C45H49F2N11O5/c1-27-22-54(14-11-38(27)62-17-3-5-29-4-2-6-33-34(29)19-48-21-37(33)55-15-13-40(59)52-45(55)61)23-28-7-9-30(10-8-28)58-25-36(41(53-58)42(46)47)50-44(60)35-20-49-57-16-12-39(51-43(35)57)56-24-32-18-31(56)26-63-32/h2,4,6,12,16,19-21,25,27-28,30-32,38,42H,7-11,13-15,17-18,22-24,26H2,1H3,(H,50,60)(H,52,59,61)/t27-,28?,30?,31-,32-,38-/m1/s1
• InChIKey: KAEWRXWDEZNBPW-HLOFCFKCSA-N
• XLogP: 5.60
• TPSA: 164.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.95
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170082734) is N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1CN(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)CC[C@H]1OCC#Cc1cccc2c(N3CCC(=O)NC3=O)cncc12.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KAEWRXWDEZNBPW-HLOFCFKCSA-N. The full InChI is InChI=1S/C45H49F2N11O5/c1-27-22-54(14-11-38(27)62-17-3-5-29-4-2-6-33-34(29)19-48-21-37(33)55-15-13-40(59)52-45(55)61)23-28-7-9-30(10-8-28)58-25-36(41(53-58)42(46)47)50-44(60)35-20-49-57-16-12-39(51-43(35)57)56-24-32-18-31(56)26-63-32/h2,4,6,12,16,19-21,25,27-28,30-32,38,42H,7-11,13-15,17-18,22-24,26H2,1H3,(H,50,60)(H,52,59,61)/t27-,28?,30?,31-,32-,38-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 861.95 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[(3R,4R)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170082734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).