N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H58F2N12O6 — CID 167439852

IUPACN-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCC3(CCN(CCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C45H58F2N12O6/c1-64-36-5-4-31(28-35(36)57-18-9-38(60)51-44(57)63)43(62)56-22-12-45(13-23-56)10-20-54(21-11-45)15-3-2-14-53-16-6-32(7-17-53)59-30-34(39(52-59)40(46)47)49-42(61)33-29-48-58-19-8-37(50-41(33)58)55-24-26-65-27-25-55/h4-5,8,19,28-30,32,40H,2-3,6-7,9-18,20-27H2,1H3,(H,49,61)(H,51,60,63)
InChIKeyGBHWBDJYLNPQRV-UHFFFAOYSA-N
MW901.03 g/mol
LogP4.84
Rot. Bonds13

About N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167439852) has the molecular formula C45H58F2N12O6 and a molecular weight of 901.03 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167439852
Molecular FormulaC45H58F2N12O6
Molecular Weight901.03 g/mol
Exact Mass900.46
IUPAC NameN-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCC3(CCN(CCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C45H58F2N12O6/c1-64-36-5-4-31(28-35(36)57-18-9-38(60)51-44(57)63)43(62)56-22-12-45(13-23-56)10-20-54(21-11-45)15-3-2-14-53-16-6-32(7-17-53)59-30-34(39(52-59)40(46)47)49-42(61)33-29-48-58-19-8-37(50-41(33)58)55-24-26-65-27-25-55/h4-5,8,19,28-30,32,40H,2-3,6-7,9-18,20-27H2,1H3,(H,49,61)(H,51,60,63)
InChIKeyGBHWBDJYLNPQRV-UHFFFAOYSA-N
XLogP4.84
TPSA175.01 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.03
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[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-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439852) is N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(C(=O)N2CCC3(CCN(CCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GBHWBDJYLNPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F2N12O6/c1-64-36-5-4-31(28-35(36)57-18-9-38(60)51-44(57)63)43(62)56-22-12-45(13-23-56)10-20-54(21-11-45)15-3-2-14-53-16-6-32(7-17-53)59-30-34(39(52-59)40(46)47)49-42(61)33-29-48-58-19-8-37(50-41(33)58)55-24-26-65-27-25-55/h4-5,8,19,28-30,32,40H,2-3,6-7,9-18,20-27H2,1H3,(H,49,61)(H,51,60,63).
What are the key properties of N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 901.03 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[1-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167439852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).