N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine

C17H21F2N7O — CID 171839007

IUPACN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine
SMILESCN1CCC[C@H](Cn2ccc3ncc(Nc4cc(OC(F)F)n[nH]4)nc32)C1
InChIInChI=1S/C17H21F2N7O/c1-25-5-2-3-11(9-25)10-26-6-4-12-16(26)22-14(8-20-12)21-13-7-15(24-23-13)27-17(18)19/h4,6-8,11,17H,2-3,5,9-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyQZJQNSCEXCBOLQ-NSHDSACASA-N
MW377.40 g/mol
LogP2.84
Rot. Bonds6

About N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine (PubChem CID 171839007) has the molecular formula C17H21F2N7O and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine
PubChem CID171839007
Molecular FormulaC17H21F2N7O
Molecular Weight377.40 g/mol
Exact Mass377.18
IUPAC NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine
SMILESCN1CCC[C@H](Cn2ccc3ncc(Nc4cc(OC(F)F)n[nH]4)nc32)C1
InChIInChI=1S/C17H21F2N7O/c1-25-5-2-3-11(9-25)10-26-6-4-12-16(26)22-14(8-20-12)21-13-7-15(24-23-13)27-17(18)19/h4,6-8,11,17H,2-3,5,9-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyQZJQNSCEXCBOLQ-NSHDSACASA-N
XLogP2.84
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine?
The IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine (CID 171839007) is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine is CN1CCC[C@H](Cn2ccc3ncc(Nc4cc(OC(F)F)n[nH]4)nc32)C1.
What is the InChIKey of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine?
The InChIKey is QZJQNSCEXCBOLQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H21F2N7O/c1-25-5-2-3-11(9-25)10-26-6-4-12-16(26)22-14(8-20-12)21-13-7-15(24-23-13)27-17(18)19/h4,6-8,11,17H,2-3,5,9-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1.
What are the key properties of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine?
N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine has a molecular weight of 377.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-b]pyrazin-3-amine is sourced from PubChem (CID 171839007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).