1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide

C25H30F3N7O2S — CID 178125249

IUPAC1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#CC2=NN3C(NC4CCN(C5(C)COC5)CC4)=CC=CC3C2SC(F)(F)F)cn1
InChIInChI=1S/C25H30F3N7O2S/c1-24(15-37-16-24)34-11-8-18(9-12-34)31-21-7-3-6-20-22(38-25(26,27)28)19(32-35(20)21)5-4-10-29-23(36)17-13-30-33(2)14-17/h3,6-7,13-14,18,20,22,31H,8-12,15-16H2,1-2H3,(H,29,36)
InChIKeyUGZPUIDIVMNQOY-UHFFFAOYSA-N
MW549.62 g/mol
LogP2.07
Rot. Bonds6

About 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide

1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide (PubChem CID 178125249) has the molecular formula C25H30F3N7O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
PubChem CID178125249
Molecular FormulaC25H30F3N7O2S
Molecular Weight549.62 g/mol
Exact Mass549.21
IUPAC Name1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#CC2=NN3C(NC4CCN(C5(C)COC5)CC4)=CC=CC3C2SC(F)(F)F)cn1
InChIInChI=1S/C25H30F3N7O2S/c1-24(15-37-16-24)34-11-8-18(9-12-34)31-21-7-3-6-20-22(38-25(26,27)28)19(32-35(20)21)5-4-10-29-23(36)17-13-30-33(2)14-17/h3,6-7,13-14,18,20,22,31H,8-12,15-16H2,1-2H3,(H,29,36)
InChIKeyUGZPUIDIVMNQOY-UHFFFAOYSA-N
XLogP2.07
TPSA87.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide (CID 178125249) is 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCC#CC2=NN3C(NC4CCN(C5(C)COC5)CC4)=CC=CC3C2SC(F)(F)F)cn1.
What is the InChIKey of 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?
The InChIKey is UGZPUIDIVMNQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2S/c1-24(15-37-16-24)34-11-8-18(9-12-34)31-21-7-3-6-20-22(38-25(26,27)28)19(32-35(20)21)5-4-10-29-23(36)17-13-30-33(2)14-17/h3,6-7,13-14,18,20,22,31H,8-12,15-16H2,1-2H3,(H,29,36).
What are the key properties of 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?
1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[7-[[1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide is sourced from PubChem (CID 178125249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).