2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

C45H44F10N15+ — CID 123682805

IUPAC2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
SMILESFC1(F)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(Cc4cc[n+](-c5cc(C(F)(F)F)cc(Nc6cc(C7CCN(Cc8cn[nH]c8)CC7)nc(N7CC(F)(F)C7)n6)n5)cc4)C3)n2)C1
InChIInChI=1S/C45H44F10N15/c46-42(47)23-69(24-42)40-59-33(29-4-8-66(9-5-29)21-28-18-57-58-19-28)16-38(65-40)62-36-14-32(45(53,54)55)15-39(63-36)68-11-2-27(3-12-68)20-67-10-6-30(22-67)34-17-37(64-41(60-34)70-25-43(48,49)26-70)61-35-13-31(1-7-56-35)44(50,51)52/h1-3,7,11-19,29-30H,4-6,8-10,20-26H2,(H,57,58)(H,56,60,61,64)(H,59,62,63,65)/q+1
InChIKeyYTULQWUWIFQWCC-UHFFFAOYSA-N
MW984.93 g/mol
LogP7.86
Rot. Bonds13

About 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine (PubChem CID 123682805) has the molecular formula C45H44F10N15+ and a molecular weight of 984.93 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
PubChem CID123682805
Molecular FormulaC45H44F10N15+
Molecular Weight984.93 g/mol
Exact Mass984.37
IUPAC Name2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
SMILESFC1(F)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(Cc4cc[n+](-c5cc(C(F)(F)F)cc(Nc6cc(C7CCN(Cc8cn[nH]c8)CC7)nc(N7CC(F)(F)C7)n6)n5)cc4)C3)n2)C1
InChIInChI=1S/C45H44F10N15/c46-42(47)23-69(24-42)40-59-33(29-4-8-66(9-5-29)21-28-18-57-58-19-28)16-38(65-40)62-36-14-32(45(53,54)55)15-39(63-36)68-11-2-27(3-12-68)20-67-10-6-30(22-67)34-17-37(64-41(60-34)70-25-43(48,49)26-70)61-35-13-31(1-7-56-35)44(50,51)52/h1-3,7,11-19,29-30H,4-6,8-10,20-26H2,(H,57,58)(H,56,60,61,64)(H,59,62,63,65)/q+1
InChIKeyYTULQWUWIFQWCC-UHFFFAOYSA-N
XLogP7.86
TPSA146.92 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.93
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine with MolForge

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Related Compounds

(5-Piperazin-1-yl-pyridin-2-yl)-[4-(3-trifluoromethyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amine
CID 49840105
{2-(3,3-Difluoro-pyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)-pyrrolidin-3-yl]-pyrimidin-4-yl}-(4-trifluoromethyl-pyridin-2-yl)-amine
CID 118873864
3-[4-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344357
3-[4-[4-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344464
6-(3,3-difluoroazetidin-1-yl)-3-[6-methyl-2-[(3R,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridine
CID 139344473
6-(3,3-difluoroazetidin-1-yl)-3-[2-[(3R,5S)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridine
CID 139344526
3-[4-[2-methyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344694
6-(3,3-difluoroazetidin-1-yl)-3-[6-methyl-2-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridine
CID 139350608
6-(3,3-difluoroazetidin-1-yl)-3-[4-[(3S,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine
CID 139365209
Lunbotinib
CID 146013180
2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 154684866
N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 44624737

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine (CID 123682805) is 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine is FC1(F)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(Cc4cc[n+](-c5cc(C(F)(F)F)cc(Nc6cc(C7CCN(Cc8cn[nH]c8)CC7)nc(N7CC(F)(F)C7)n6)n5)cc4)C3)n2)C1.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine?
The InChIKey is YTULQWUWIFQWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F10N15/c46-42(47)23-69(24-42)40-59-33(29-4-8-66(9-5-29)21-28-18-57-58-19-28)16-38(65-40)62-36-14-32(45(53,54)55)15-39(63-36)68-11-2-27(3-12-68)20-67-10-6-30(22-67)34-17-37(64-41(60-34)70-25-43(48,49)26-70)61-35-13-31(1-7-56-35)44(50,51)52/h1-3,7,11-19,29-30H,4-6,8-10,20-26H2,(H,57,58)(H,56,60,61,64)(H,59,62,63,65)/q+1.
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine?
2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine has a molecular weight of 984.93 g/mol, XLogP of 7.86, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)-N-[6-[4-[[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methyl]pyridin-1-ium-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-6-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 123682805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).