N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H25F2N7O4S — CID 129164796

IUPACN-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC4CC4)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H25F2N7O4S/c28-27(29)40-22-5-4-18(41-17-2-3-17)12-19(22)24-21(32-26(39)20-13-31-36-9-1-8-30-25(20)36)14-35(33-24)15-23(38)34-10-6-16(37)7-11-34/h1,4-5,8-9,12-14,17,27H,2-3,6-7,10-11,15H2,(H,32,39)
InChIKeySKLVKIAASDKKIG-UHFFFAOYSA-N
MW581.61 g/mol
LogP3.89
Rot. Bonds9

About N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164796) has the molecular formula C27H25F2N7O4S and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129164796
Molecular FormulaC27H25F2N7O4S
Molecular Weight581.61 g/mol
Exact Mass581.17
IUPAC NameN-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC4CC4)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H25F2N7O4S/c28-27(29)40-22-5-4-18(41-17-2-3-17)12-19(22)24-21(32-26(39)20-13-31-36-9-1-8-30-25(20)36)14-35(33-24)15-23(38)34-10-6-16(37)7-11-34/h1,4-5,8-9,12-14,17,27H,2-3,6-7,10-11,15H2,(H,32,39)
InChIKeySKLVKIAASDKKIG-UHFFFAOYSA-N
XLogP3.89
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164796) is N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC4CC4)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SKLVKIAASDKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O4S/c28-27(29)40-22-5-4-18(41-17-2-3-17)12-19(22)24-21(32-26(39)20-13-31-36-9-1-8-30-25(20)36)14-35(33-24)15-23(38)34-10-6-16(37)7-11-34/h1,4-5,8-9,12-14,17,27H,2-3,6-7,10-11,15H2,(H,32,39).
What are the key properties of N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 581.61 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).