N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C19H19F5N6 — CID 11959649

IUPACN-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC(F)c1ccc(C(F)(F)CN2CC[C@H](Nc3ncnc4[nH]ncc34)[C@@H](F)C2)cc1
InChIInChI=1S/C19H19F5N6/c20-14-8-30(9-19(23,24)12-3-1-11(2-4-12)16(21)22)6-5-15(14)28-17-13-7-27-29-18(13)26-10-25-17/h1-4,7,10,14-16H,5-6,8-9H2,(H2,25,26,27,28,29)/t14-,15-/m0/s1
InChIKeyQXXMXQWMOBUJSW-GJZGRUSLSA-N
MW426.39 g/mol
LogP3.91
Rot. Bonds6

About N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11959649) has the molecular formula C19H19F5N6 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID11959649
Molecular FormulaC19H19F5N6
Molecular Weight426.39 g/mol
Exact Mass426.16
IUPAC NameN-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC(F)c1ccc(C(F)(F)CN2CC[C@H](Nc3ncnc4[nH]ncc34)[C@@H](F)C2)cc1
InChIInChI=1S/C19H19F5N6/c20-14-8-30(9-19(23,24)12-3-1-11(2-4-12)16(21)22)6-5-15(14)28-17-13-7-27-29-18(13)26-10-25-17/h1-4,7,10,14-16H,5-6,8-9H2,(H2,25,26,27,28,29)/t14-,15-/m0/s1
InChIKeyQXXMXQWMOBUJSW-GJZGRUSLSA-N
XLogP3.91
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 11959649) is N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is FC(F)c1ccc(C(F)(F)CN2CC[C@H](Nc3ncnc4[nH]ncc34)[C@@H](F)C2)cc1.
What is the InChIKey of N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is QXXMXQWMOBUJSW-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H19F5N6/c20-14-8-30(9-19(23,24)12-3-1-11(2-4-12)16(21)22)6-5-15(14)28-17-13-7-27-29-18(13)26-10-25-17/h1-4,7,10,14-16H,5-6,8-9H2,(H2,25,26,27,28,29)/t14-,15-/m0/s1.
What are the key properties of N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 426.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11959649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).