3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine

C31H27F4N10+ — CID 123935098

IUPAC3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCc1cc(Nc2cc(C(C)(F)F)ccn2)nc(-c2c[nH][n+](-c3c(C)cc(-c4cn[nH]c4)nc3Nc3cc(C(F)F)ccn3)c2)c1
InChIInChI=1S/C31H26F4N10/c1-17-8-23(41-27(9-17)43-26-12-22(5-7-37-26)31(3,34)35)21-15-40-45(16-21)28-18(2)10-24(20-13-38-39-14-20)42-30(28)44-25-11-19(29(32)33)4-6-36-25/h4-16,29H,1-3H3,(H3,36,37,38,39,41,42,43,44)/p+1
InChIKeyLDDJZOMXCCLNQJ-UHFFFAOYSA-O
MW615.62 g/mol
LogP7.08
Rot. Bonds9

About 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine

3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 123935098) has the molecular formula C31H27F4N10+ and a molecular weight of 615.62 g/mol. Its IUPAC name is 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID123935098
Molecular FormulaC31H27F4N10+
Molecular Weight615.62 g/mol
Exact Mass615.24
IUPAC Name3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCc1cc(Nc2cc(C(C)(F)F)ccn2)nc(-c2c[nH][n+](-c3c(C)cc(-c4cn[nH]c4)nc3Nc3cc(C(F)F)ccn3)c2)c1
InChIInChI=1S/C31H26F4N10/c1-17-8-23(41-27(9-17)43-26-12-22(5-7-37-26)31(3,34)35)21-15-40-45(16-21)28-18(2)10-24(20-13-38-39-14-20)42-30(28)44-25-11-19(29(32)33)4-6-36-25/h4-16,29H,1-3H3,(H3,36,37,38,39,41,42,43,44)/p+1
InChIKeyLDDJZOMXCCLNQJ-UHFFFAOYSA-O
XLogP7.08
TPSA123.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine with MolForge

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Related Compounds

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CID 89914568
4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(4-(dimethylamino)piperidin-1-yl)pyridin-2-yl)pyrimidin-2-amine
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4-[5-Chloro-3-(1-Methylethyl)-1h-Pyrazol-4-Yl]-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrimidin-2-Amine
CID 49800100
N-ethyl-6-[1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]pyrazin-2-amine
CID 89914090
6-(6-Ethynylpyrazin-2-yl)-1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 89914096
Isopropyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46899553
Cyclohexyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46902013
(S)-1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)piperidin-3-amine
CID 71253342
(3S)-1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 71253383
5-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine (CID 123935098) is 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine is Cc1cc(Nc2cc(C(C)(F)F)ccn2)nc(-c2c[nH][n+](-c3c(C)cc(-c4cn[nH]c4)nc3Nc3cc(C(F)F)ccn3)c2)c1.
What is the InChIKey of 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is LDDJZOMXCCLNQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H26F4N10/c1-17-8-23(41-27(9-17)43-26-12-22(5-7-37-26)31(3,34)35)21-15-40-45(16-21)28-18(2)10-24(20-13-38-39-14-20)42-30(28)44-25-11-19(29(32)33)4-6-36-25/h4-16,29H,1-3H3,(H3,36,37,38,39,41,42,43,44)/p+1.
What are the key properties of 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine?
3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 615.62 g/mol, XLogP of 7.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-(1,1-difluoroethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1H-pyrazol-2-ium-2-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-4-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 123935098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).