N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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

C42H46F2N12O5 — CID 167107476

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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
SMILESO=C1CCN(c2cnc3c(C#CCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccn23)C(=O)N1
InChIInChI=1S/C42H46F2N12O5/c43-38(44)37-33(47-41(58)32-20-46-55-17-11-34(48-40(32)55)54-23-31-19-29(54)25-61-31)24-56(50-37)28-7-5-26(6-8-28)22-51-14-9-30(10-15-51)60-18-2-4-27-3-1-13-52-36(21-45-39(27)52)53-16-12-35(57)49-42(53)59/h1,3,11,13,17,20-21,24,26,28-31,38H,5-10,12,14-16,18-19,22-23,25H2,(H,47,58)(H,49,57,59)/t26?,28?,29-,31-/m1/s1
InChIKeyXOTRPZYPNFHVSG-LDXFPKCOSA-N
MW836.90 g/mol
LogP4.45
Rot. Bonds10

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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 167107476) has the molecular formula C42H46F2N12O5 and a molecular weight of 836.90 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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 NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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 CID167107476
Molecular FormulaC42H46F2N12O5
Molecular Weight836.90 g/mol
Exact Mass836.37
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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
SMILESO=C1CCN(c2cnc3c(C#CCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccn23)C(=O)N1
InChIInChI=1S/C42H46F2N12O5/c43-38(44)37-33(47-41(58)32-20-46-55-17-11-34(48-40(32)55)54-23-31-19-29(54)25-61-31)24-56(50-37)28-7-5-26(6-8-28)22-51-14-9-30(10-15-51)60-18-2-4-27-3-1-13-52-36(21-45-39(27)52)53-16-12-35(57)49-42(53)59/h1,3,11,13,17,20-21,24,26,28-31,38H,5-10,12,14-16,18-19,22-23,25H2,(H,47,58)(H,49,57,59)/t26?,28?,29-,31-/m1/s1
InChIKeyXOTRPZYPNFHVSG-LDXFPKCOSA-N
XLogP4.45
TPSA168.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.90
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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 167107476) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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 O=C1CCN(c2cnc3c(C#CCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccn23)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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 XOTRPZYPNFHVSG-LDXFPKCOSA-N. The full InChI is InChI=1S/C42H46F2N12O5/c43-38(44)37-33(47-41(58)32-20-46-55-17-11-34(48-40(32)55)54-23-31-19-29(54)25-61-31)24-56(50-37)28-7-5-26(6-8-28)22-51-14-9-30(10-15-51)60-18-2-4-27-3-1-13-52-36(21-45-39(27)52)53-16-12-35(57)49-42(53)59/h1,3,11,13,17,20-21,24,26,28-31,38H,5-10,12,14-16,18-19,22-23,25H2,(H,47,58)(H,49,57,59)/t26?,28?,29-,31-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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 836.90 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]piperidin-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 167107476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).