N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide

C21H26F2N4O2 — CID 164631882

IUPACN-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide
SMILESCCn1nc(CN2CCC[C@H](NC(=O)c3ccc(F)c(F)c3)C2)c2c1CCOC2
InChIInChI=1S/C21H26F2N4O2/c1-2-27-20-7-9-29-13-16(20)19(25-27)12-26-8-3-4-15(11-26)24-21(28)14-5-6-17(22)18(23)10-14/h5-6,10,15H,2-4,7-9,11-13H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyOSVCFFFQQZAJLF-HNNXBMFYSA-N
MW404.46 g/mol
LogP2.65
Rot. Bonds5

About N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide

N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide (PubChem CID 164631882) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide
PubChem CID164631882
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC NameN-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide
SMILESCCn1nc(CN2CCC[C@H](NC(=O)c3ccc(F)c(F)c3)C2)c2c1CCOC2
InChIInChI=1S/C21H26F2N4O2/c1-2-27-20-7-9-29-13-16(20)19(25-27)12-26-8-3-4-15(11-26)24-21(28)14-5-6-17(22)18(23)10-14/h5-6,10,15H,2-4,7-9,11-13H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyOSVCFFFQQZAJLF-HNNXBMFYSA-N
XLogP2.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide (CID 164631882) is N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide is CCn1nc(CN2CCC[C@H](NC(=O)c3ccc(F)c(F)c3)C2)c2c1CCOC2.
What is the InChIKey of N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide?
The InChIKey is OSVCFFFQQZAJLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-2-27-20-7-9-29-13-16(20)19(25-27)12-26-8-3-4-15(11-26)24-21(28)14-5-6-17(22)18(23)10-14/h5-6,10,15H,2-4,7-9,11-13H2,1H3,(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide?
N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide has a molecular weight of 404.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]piperidin-3-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 164631882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).