N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine

C43H42F5N14O2+ — CID 91421822

IUPACN-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine
SMILESCC1COC([n+]2c(Nc3cnn(C(F)F)c3)nc3c(-c4ccc(CN5CCOCC5)c(F)c4)cccn32)CN1Cc1ccc(-c2cccn3nc(Nc4cnn(C(F)F)c4)nc23)cc1
InChIInChI=1S/C43H41F5N14O2/c1-27-26-64-37(25-57(27)21-28-6-8-29(9-7-28)34-4-2-12-58-38(34)53-42(55-58)51-32-19-49-59(23-32)40(45)46)62-43(52-33-20-50-60(24-33)41(47)48)54-39-35(5-3-13-61(39)62)30-10-11-31(36(44)18-30)22-56-14-16-63-17-15-56/h2-13,18-20,23-24,27,37,40-41H,14-17,21-22,25-26H2,1H3,(H,51,55)/p+1
InChIKeyUOIJWBPSQGFDAO-UHFFFAOYSA-O
MW881.89 g/mol
LogP7.06
Rot. Bonds13

About N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine

N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine (PubChem CID 91421822) has the molecular formula C43H42F5N14O2+ and a molecular weight of 881.89 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine.

Molecular Properties

Compound NameN-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine
PubChem CID91421822
Molecular FormulaC43H42F5N14O2+
Molecular Weight881.89 g/mol
Exact Mass881.35
IUPAC NameN-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine
SMILESCC1COC([n+]2c(Nc3cnn(C(F)F)c3)nc3c(-c4ccc(CN5CCOCC5)c(F)c4)cccn32)CN1Cc1ccc(-c2cccn3nc(Nc4cnn(C(F)F)c4)nc23)cc1
InChIInChI=1S/C43H41F5N14O2/c1-27-26-64-37(25-57(27)21-28-6-8-29(9-7-28)34-4-2-12-58-38(34)53-42(55-58)51-32-19-49-59(23-32)40(45)46)62-43(52-33-20-50-60(24-33)41(47)48)54-39-35(5-3-13-61(39)62)30-10-11-31(36(44)18-30)22-56-14-16-63-17-15-56/h2-13,18-20,23-24,27,37,40-41H,14-17,21-22,25-26H2,1H3,(H,51,55)/p+1
InChIKeyUOIJWBPSQGFDAO-UHFFFAOYSA-O
XLogP7.06
TPSA136.01 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.89
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine with MolForge

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Related Compounds

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1-(4-(4-((1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
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N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[4-[1-[2-[(2S)-2-methylmorpholin-4-yl]ethyl]pyrazol-4-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine?
The IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine (CID 91421822) is N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine.
What is the SMILES notation for N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine?
The canonical SMILES for N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine is CC1COC([n+]2c(Nc3cnn(C(F)F)c3)nc3c(-c4ccc(CN5CCOCC5)c(F)c4)cccn32)CN1Cc1ccc(-c2cccn3nc(Nc4cnn(C(F)F)c4)nc23)cc1.
What is the InChIKey of N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine?
The InChIKey is UOIJWBPSQGFDAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H41F5N14O2/c1-27-26-64-37(25-57(27)21-28-6-8-29(9-7-28)34-4-2-12-58-38(34)53-42(55-58)51-32-19-49-59(23-32)40(45)46)62-43(52-33-20-50-60(24-33)41(47)48)54-39-35(5-3-13-61(39)62)30-10-11-31(36(44)18-30)22-56-14-16-63-17-15-56/h2-13,18-20,23-24,27,37,40-41H,14-17,21-22,25-26H2,1H3,(H,51,55)/p+1.
What are the key properties of N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine?
N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine has a molecular weight of 881.89 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine is sourced from PubChem (CID 91421822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).