N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide

C24H27F4N5O2S — CID 178124938

IUPACN-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide
SMILESCC1(N2CC[C@@H](Nc3cccc4c(SC(F)(F)F)c(C#CCNC(=O)C5CC5)nn34)[C@@H](F)C2)COC1
InChIInChI=1S/C24H27F4N5O2S/c1-23(13-35-14-23)32-11-9-17(16(25)12-32)30-20-6-2-5-19-21(36-24(26,27)28)18(31-33(19)20)4-3-10-29-22(34)15-7-8-15/h2,5-6,15-17,30H,7-14H2,1H3,(H,29,34)/t16-,17+/m0/s1
InChIKeyUBILXPHWOSAQSP-DLBZAZTESA-N
MW525.57 g/mol
LogP3.44
Rot. Bonds6

About N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide

N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide (PubChem CID 178124938) has the molecular formula C24H27F4N5O2S and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide
PubChem CID178124938
Molecular FormulaC24H27F4N5O2S
Molecular Weight525.57 g/mol
Exact Mass525.18
IUPAC NameN-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide
SMILESCC1(N2CC[C@@H](Nc3cccc4c(SC(F)(F)F)c(C#CCNC(=O)C5CC5)nn34)[C@@H](F)C2)COC1
InChIInChI=1S/C24H27F4N5O2S/c1-23(13-35-14-23)32-11-9-17(16(25)12-32)30-20-6-2-5-19-21(36-24(26,27)28)18(31-33(19)20)4-3-10-29-22(34)15-7-8-15/h2,5-6,15-17,30H,7-14H2,1H3,(H,29,34)/t16-,17+/m0/s1
InChIKeyUBILXPHWOSAQSP-DLBZAZTESA-N
XLogP3.44
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide (CID 178124938) is N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide is CC1(N2CC[C@@H](Nc3cccc4c(SC(F)(F)F)c(C#CCNC(=O)C5CC5)nn34)[C@@H](F)C2)COC1.
What is the InChIKey of N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
The InChIKey is UBILXPHWOSAQSP-DLBZAZTESA-N. The full InChI is InChI=1S/C24H27F4N5O2S/c1-23(13-35-14-23)32-11-9-17(16(25)12-32)30-20-6-2-5-19-21(36-24(26,27)28)18(31-33(19)20)4-3-10-29-22(34)15-7-8-15/h2,5-6,15-17,30H,7-14H2,1H3,(H,29,34)/t16-,17+/m0/s1.
What are the key properties of N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide?
N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide has a molecular weight of 525.57 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]cyclopropanecarboxamide is sourced from PubChem (CID 178124938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).