N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine

C28H37F2N10O2+ — CID 164560125

IUPACN-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(C)(C)C)n([C@H]4CCN(CCOC)C4)n3)n(C)c2c1C(F)F)=C1/C=NC=C[NH2+]1
InChIInChI=1S/C28H36F2N10O2/c1-28(2,3)21-12-22(37-40(21)17-6-9-39(16-17)10-11-41-5)35-27-36-26-24(38(27)4)23(25(29)30)20(15-34-26)42-19(13-31)18-14-32-7-8-33-18/h7-8,12-15,17,25,31,33H,6,9-11,16H2,1-5H3,(H,34,35,36,37)/p+1/b19-18+,31-13+/t17-/m0/s1
InChIKeyVRQDKYGDNIJDQG-RUUNKCDZSA-O
MW583.67 g/mol
LogP3.40
Rot. Bonds10

About N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine

N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine (PubChem CID 164560125) has the molecular formula C28H37F2N10O2+ and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound NameN-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine
PubChem CID164560125
Molecular FormulaC28H37F2N10O2+
Molecular Weight583.67 g/mol
Exact Mass583.31
IUPAC NameN-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(C)(C)C)n([C@H]4CCN(CCOC)C4)n3)n(C)c2c1C(F)F)=C1/C=NC=C[NH2+]1
InChIInChI=1S/C28H36F2N10O2/c1-28(2,3)21-12-22(37-40(21)17-6-9-39(16-17)10-11-41-5)35-27-36-26-24(38(27)4)23(25(29)30)20(15-34-26)42-19(13-31)18-14-32-7-8-33-18/h7-8,12-15,17,25,31,33H,6,9-11,16H2,1-5H3,(H,34,35,36,37)/p+1/b19-18+,31-13+/t17-/m0/s1
InChIKeyVRQDKYGDNIJDQG-RUUNKCDZSA-O
XLogP3.40
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine?
The IUPAC name of N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine (CID 164560125) is N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine is [H]/N=C/C(Oc1cnc2nc(Nc3cc(C(C)(C)C)n([C@H]4CCN(CCOC)C4)n3)n(C)c2c1C(F)F)=C1/C=NC=C[NH2+]1.
What is the InChIKey of N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine?
The InChIKey is VRQDKYGDNIJDQG-RUUNKCDZSA-O. The full InChI is InChI=1S/C28H36F2N10O2/c1-28(2,3)21-12-22(37-40(21)17-6-9-39(16-17)10-11-41-5)35-27-36-26-24(38(27)4)23(25(29)30)20(15-34-26)42-19(13-31)18-14-32-7-8-33-18/h7-8,12-15,17,25,31,33H,6,9-11,16H2,1-5H3,(H,34,35,36,37)/p+1/b19-18+,31-13+/t17-/m0/s1.
What are the key properties of N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine?
N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine has a molecular weight of 583.67 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164560125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).