N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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 169120261

IUPACN-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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
SMILESC[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#Cc1ccc2c(N3CCC(=O)NC3=O)cncc2c1
InChIInChI=1S/C45H49F2N11O5/c1-27-22-54(13-10-38(27)62-16-2-3-28-6-9-34-30(17-28)19-48-21-37(34)55-14-12-40(59)52-45(55)61)23-29-4-7-31(8-5-29)58-25-36(41(53-58)42(46)47)50-44(60)35-20-49-57-15-11-39(51-43(35)57)56-24-33-18-32(56)26-63-33/h6,9,11,15,17,19-21,25,27,29,31-33,38,42H,4-5,7-8,10,12-14,16,18,22-24,26H2,1H3,(H,50,60)(H,52,59,61)/t27-,29?,31?,32+,33+,38-/m0/s1
InChIKeyGQCSHBLMTYTPRG-VOWKJBDESA-N
MW861.95 g/mol
LogP5.60
Rot. Bonds10

About N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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 169120261) has the molecular formula C45H49F2N11O5 and a molecular weight of 861.95 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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 NameN-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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 CID169120261
Molecular FormulaC45H49F2N11O5
Molecular Weight861.95 g/mol
Exact Mass861.39
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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
SMILESC[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#Cc1ccc2c(N3CCC(=O)NC3=O)cncc2c1
InChIInChI=1S/C45H49F2N11O5/c1-27-22-54(13-10-38(27)62-16-2-3-28-6-9-34-30(17-28)19-48-21-37(34)55-14-12-40(59)52-45(55)61)23-29-4-7-31(8-5-29)58-25-36(41(53-58)42(46)47)50-44(60)35-20-49-57-15-11-39(51-43(35)57)56-24-33-18-32(56)26-63-33/h6,9,11,15,17,19-21,25,27,29,31-33,38,42H,4-5,7-8,10,12-14,16,18,22-24,26H2,1H3,(H,50,60)(H,52,59,61)/t27-,29?,31?,32+,33+,38-/m0/s1
InChIKeyGQCSHBLMTYTPRG-VOWKJBDESA-N
XLogP5.60
TPSA164.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.95
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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 169120261) is N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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#Cc1ccc2c(N3CCC(=O)NC3=O)cncc2c1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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 GQCSHBLMTYTPRG-VOWKJBDESA-N. The full InChI is InChI=1S/C45H49F2N11O5/c1-27-22-54(13-10-38(27)62-16-2-3-28-6-9-34-30(17-28)19-48-21-37(34)55-14-12-40(59)52-45(55)61)23-29-4-7-31(8-5-29)58-25-36(41(53-58)42(46)47)50-44(60)35-20-49-57-15-11-39(51-43(35)57)56-24-33-18-32(56)26-63-33/h6,9,11,15,17,19-21,25,27,29,31-33,38,42H,4-5,7-8,10,12-14,16,18,22-24,26H2,1H3,(H,50,60)(H,52,59,61)/t27-,29?,31?,32+,33+,38-/m0/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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-[[(3S,4S)-4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-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 169120261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).