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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H51ClF2N12O4 — CID 167439979

IUPACN-[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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCNCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C42H51ClF2N12O4/c43-31-2-1-28(23-33(31)55-17-8-35(58)50-41(55)61)40(60)54-19-11-42(12-20-54)9-3-27(4-10-42)25-52-15-5-29(6-16-52)57-26-32(36(51-57)37(44)45)48-39(59)30-24-47-56-18-7-34(49-38(30)56)53-21-13-46-14-22-53/h1-2,7,18,23-24,26-27,29,37,46H,3-6,8-17,19-22,25H2,(H,48,59)(H,50,58,61)
InChIKeyHILJQIDBTXSUMC-UHFFFAOYSA-N
MW861.40 g/mol
LogP5.37
Rot. Bonds9

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-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167439979) has the molecular formula C42H51ClF2N12O4 and a molecular weight of 861.40 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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167439979
Molecular FormulaC42H51ClF2N12O4
Molecular Weight861.40 g/mol
Exact Mass860.38
IUPAC NameN-[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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCNCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C42H51ClF2N12O4/c43-31-2-1-28(23-33(31)55-17-8-35(58)50-41(55)61)40(60)54-19-11-42(12-20-54)9-3-27(4-10-42)25-52-15-5-29(6-16-52)57-26-32(36(51-57)37(44)45)48-39(59)30-24-47-56-18-7-34(49-38(30)56)53-21-13-46-14-22-53/h1-2,7,18,23-24,26-27,29,37,46H,3-6,8-17,19-22,25H2,(H,48,59)(H,50,58,61)
InChIKeyHILJQIDBTXSUMC-UHFFFAOYSA-N
XLogP5.37
TPSA165.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.40
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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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-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439979) 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-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCNCC9)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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HILJQIDBTXSUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51ClF2N12O4/c43-31-2-1-28(23-33(31)55-17-8-35(58)50-41(55)61)40(60)54-19-11-42(12-20-54)9-3-27(4-10-42)25-52-15-5-29(6-16-52)57-26-32(36(51-57)37(44)45)48-39(59)30-24-47-56-18-7-34(49-38(30)56)53-21-13-46-14-22-53/h1-2,7,18,23-24,26-27,29,37,46H,3-6,8-17,19-22,25H2,(H,48,59)(H,50,58,61).
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-piperazin-1-ylpyrazolo[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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 861.40 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167439979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).