N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H46ClF2N11O6 — CID 167439990

IUPACN-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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(c2cc(C(=O)N3CCC(COCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C40H46ClF2N11O6/c41-30-2-1-25(17-32(30)51-13-8-34(55)47-40(51)58)39(57)50-11-3-24(4-12-50)22-59-16-15-49-9-5-26(6-10-49)54-21-31(35(48-54)36(42)43)45-38(56)29-19-44-53-14-7-33(46-37(29)53)52-20-28-18-27(52)23-60-28/h1-2,7,14,17,19,21,24,26-28,36H,3-6,8-13,15-16,18,20,22-23H2,(H,45,56)(H,47,55,58)/t27-,28-/m1/s1
InChIKeyIGFWDQIPIYNZHY-VSGBNLITSA-N
MW850.33 g/mol
LogP4.40
Rot. Bonds12

About N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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 167439990) has the molecular formula C40H46ClF2N11O6 and a molecular weight of 850.33 g/mol. Its IUPAC name is N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167439990
Molecular FormulaC40H46ClF2N11O6
Molecular Weight850.33 g/mol
Exact Mass849.33
IUPAC NameN-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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(c2cc(C(=O)N3CCC(COCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C40H46ClF2N11O6/c41-30-2-1-25(17-32(30)51-13-8-34(55)47-40(51)58)39(57)50-11-3-24(4-12-50)22-59-16-15-49-9-5-26(6-10-49)54-21-31(35(48-54)36(42)43)45-38(56)29-19-44-53-14-7-33(46-37(29)53)52-20-28-18-27(52)23-60-28/h1-2,7,14,17,19,21,24,26-28,36H,3-6,8-13,15-16,18,20,22-23H2,(H,45,56)(H,47,55,58)/t27-,28-/m1/s1
InChIKeyIGFWDQIPIYNZHY-VSGBNLITSA-N
XLogP4.40
TPSA171.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.33
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439990) is N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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(c2cc(C(=O)N3CCC(COCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)ccc2Cl)C(=O)N1.
What is the InChIKey of N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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 IGFWDQIPIYNZHY-VSGBNLITSA-N. The full InChI is InChI=1S/C40H46ClF2N11O6/c41-30-2-1-25(17-32(30)51-13-8-34(55)47-40(51)58)39(57)50-11-3-24(4-12-50)22-59-16-15-49-9-5-26(6-10-49)54-21-31(35(48-54)36(42)43)45-38(56)29-19-44-53-14-7-33(46-37(29)53)52-20-28-18-27(52)23-60-28/h1-2,7,14,17,19,21,24,26-28,36H,3-6,8-13,15-16,18,20,22-23H2,(H,45,56)(H,47,55,58)/t27-,28-/m1/s1.
What are the key properties of N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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 850.33 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidin-4-yl]-3-(difluoromethyl)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 167439990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).