1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one

C47H42F6N18OS2 — CID 150906189

IUPAC1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccncc3[nH]2)CCN1C(Cn1cnc2cccnc21)C(=O)C(Cn1cnc2cccnc21)N1CCN(c2sc(C(F)(F)F)nc2-c2nc3ccncc3[nH]2)C[C@H]1C
InChIInChI=1S/C47H42F6N18OS2/c1-25-19-66(42-35(64-44(73-42)46(48,49)50)38-60-27-7-11-54-17-31(27)62-38)13-15-70(25)33(21-68-23-58-29-5-3-9-56-40(29)68)37(72)34(22-69-24-59-30-6-4-10-57-41(30)69)71-16-14-67(20-26(71)2)43-36(65-45(74-43)47(51,52)53)39-61-28-8-12-55-18-32(28)63-39/h3-12,17-18,23-26,33-34H,13-16,19-22H2,1-2H3,(H,60,62)(H,61,63)/t25-,26-,33?,34?/m1/s1
InChIKeyLBAKNMPDCJCULD-GGRKIQANSA-N
MW1053.10 g/mol
LogP7.43
Rot. Bonds12

About 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one

1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one (PubChem CID 150906189) has the molecular formula C47H42F6N18OS2 and a molecular weight of 1053.10 g/mol. Its IUPAC name is 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one
PubChem CID150906189
Molecular FormulaC47H42F6N18OS2
Molecular Weight1053.10 g/mol
Exact Mass1052.31
IUPAC Name1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccncc3[nH]2)CCN1C(Cn1cnc2cccnc21)C(=O)C(Cn1cnc2cccnc21)N1CCN(c2sc(C(F)(F)F)nc2-c2nc3ccncc3[nH]2)C[C@H]1C
InChIInChI=1S/C47H42F6N18OS2/c1-25-19-66(42-35(64-44(73-42)46(48,49)50)38-60-27-7-11-54-17-31(27)62-38)13-15-70(25)33(21-68-23-58-29-5-3-9-56-40(29)68)37(72)34(22-69-24-59-30-6-4-10-57-41(30)69)71-16-14-67(20-26(71)2)43-36(65-45(74-43)47(51,52)53)39-61-28-8-12-55-18-32(28)63-39/h3-12,17-18,23-26,33-34H,13-16,19-22H2,1-2H3,(H,60,62)(H,61,63)/t25-,26-,33?,34?/m1/s1
InChIKeyLBAKNMPDCJCULD-GGRKIQANSA-N
XLogP7.43
TPSA200.37 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.10
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one?
The IUPAC name of 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one (CID 150906189) is 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one.
What is the SMILES notation for 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one?
The canonical SMILES for 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one is C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccncc3[nH]2)CCN1C(Cn1cnc2cccnc21)C(=O)C(Cn1cnc2cccnc21)N1CCN(c2sc(C(F)(F)F)nc2-c2nc3ccncc3[nH]2)C[C@H]1C.
What is the InChIKey of 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one?
The InChIKey is LBAKNMPDCJCULD-GGRKIQANSA-N. The full InChI is InChI=1S/C47H42F6N18OS2/c1-25-19-66(42-35(64-44(73-42)46(48,49)50)38-60-27-7-11-54-17-31(27)62-38)13-15-70(25)33(21-68-23-58-29-5-3-9-56-40(29)68)37(72)34(22-69-24-59-30-6-4-10-57-41(30)69)71-16-14-67(20-26(71)2)43-36(65-45(74-43)47(51,52)53)39-61-28-8-12-55-18-32(28)63-39/h3-12,17-18,23-26,33-34H,13-16,19-22H2,1-2H3,(H,60,62)(H,61,63)/t25-,26-,33?,34?/m1/s1.
What are the key properties of 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one?
1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one has a molecular weight of 1053.10 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(imidazo[4,5-b]pyridin-3-yl)-2,4-bis[(2R)-4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]pentan-3-one is sourced from PubChem (CID 150906189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).