N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H22F2N8O3S — CID 135186624

IUPACN-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C(=O)N4CCNCC4)cc3cc2OC(F)F)n1
InChIInChI=1S/C25H22F2N8O3S/c1-33-13-17(31-23(36)16-12-30-35-6-2-3-29-22(16)35)21(32-33)15-11-19-14(9-18(15)38-25(26)27)10-20(39-19)24(37)34-7-4-28-5-8-34/h2-3,6,9-13,25,28H,4-5,7-8H2,1H3,(H,31,36)
InChIKeyRFFPQZZCAIFLHX-UHFFFAOYSA-N
MW552.57 g/mol
LogP3.24
Rot. Bonds6

About N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186624) has the molecular formula C25H22F2N8O3S and a molecular weight of 552.57 g/mol. Its IUPAC name is N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135186624
Molecular FormulaC25H22F2N8O3S
Molecular Weight552.57 g/mol
Exact Mass552.15
IUPAC NameN-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C(=O)N4CCNCC4)cc3cc2OC(F)F)n1
InChIInChI=1S/C25H22F2N8O3S/c1-33-13-17(31-23(36)16-12-30-35-6-2-3-29-22(16)35)21(32-33)15-11-19-14(9-18(15)38-25(26)27)10-20(39-19)24(37)34-7-4-28-5-8-34/h2-3,6,9-13,25,28H,4-5,7-8H2,1H3,(H,31,36)
InChIKeyRFFPQZZCAIFLHX-UHFFFAOYSA-N
XLogP3.24
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186624) is N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C(=O)N4CCNCC4)cc3cc2OC(F)F)n1.
What is the InChIKey of N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RFFPQZZCAIFLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8O3S/c1-33-13-17(31-23(36)16-12-30-35-6-2-3-29-22(16)35)21(32-33)15-11-19-14(9-18(15)38-25(26)27)10-20(39-19)24(37)34-7-4-28-5-8-34/h2-3,6,9-13,25,28H,4-5,7-8H2,1H3,(H,31,36).
What are the key properties of N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 552.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).