N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H50ClF2N11O6S — CID 167439955

About N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167439955) has the molecular formula C42H50ClF2N11O6S and a molecular weight of 910.45 g/mol. Its IUPAC name is N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167439955
• Molecular Formula: C42H50ClF2N11O6S
• Molecular Weight: 910.45 g/mol
• Exact Mass: 909.33
• IUPAC Name: N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCS(=O)(=O)CC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1
• InChI: InChI=1S/C42H50ClF2N11O6S/c43-31-2-1-28(23-33(31)54-15-8-35(57)49-41(54)60)40(59)53-17-11-42(12-18-53)9-3-27(4-10-42)25-51-13-5-29(6-14-51)56-26-32(36(50-56)37(44)45)47-39(58)30-24-46-55-16-7-34(48-38(30)55)52-19-21-63(61,62)22-20-52/h1-2,7,16,23-24,26-27,29,37H,3-6,8-15,17-22,25H2,(H,47,58)(H,49,57,60)
• InChIKey: QMYRLGJQQZFNRE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 187.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.45
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439955) is N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCS(=O)(=O)CC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1.

What is the InChIKey of N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QMYRLGJQQZFNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClF2N11O6S/c43-31-2-1-28(23-33(31)54-15-8-35(57)49-41(54)60)40(59)53-17-11-42(12-18-53)9-3-27(4-10-42)25-51-13-5-29(6-14-51)56-26-32(36(50-56)37(44)45)47-39(58)30-24-46-55-16-7-34(48-38(30)55)52-19-21-63(61,62)22-20-52/h1-2,7,16,23-24,26-27,29,37H,3-6,8-15,17-22,25H2,(H,47,58)(H,49,57,60).

What are the key properties of N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 910.45 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167439955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).