N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide

C65H58F2N12O8 — CID 123988827

IUPACN-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C(=O)N8CCOCC8)cc7OC)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C65H58F2N12O8/c1-3-87-55-37-45(63(83)77-30-34-86-35-31-77)13-25-53(55)71-65-73-57-27-15-47(39-79(57)75-65)41-10-22-51(23-11-41)69-61(81)59(43-6-18-49(67)19-7-43)58(42-4-16-48(66)17-5-42)60(80)68-50-20-8-40(9-21-50)46-14-26-56-72-64(74-78(56)38-46)70-52-24-12-44(36-54(52)84-2)62(82)76-28-32-85-33-29-76/h4-27,36-39,58-59H,3,28-35H2,1-2H3,(H,68,80)(H,69,81)(H,70,74)(H,71,75)
InChIKeySBXZHQWIOBOPLE-UHFFFAOYSA-N
MW1173.25 g/mol
LogP10.37
Rot. Bonds18

About N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide

N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide (PubChem CID 123988827) has the molecular formula C65H58F2N12O8 and a molecular weight of 1173.25 g/mol. Its IUPAC name is N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide.

Molecular Properties

Compound NameN-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide
PubChem CID123988827
Molecular FormulaC65H58F2N12O8
Molecular Weight1173.25 g/mol
Exact Mass1172.45
IUPAC NameN-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C(=O)N8CCOCC8)cc7OC)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C65H58F2N12O8/c1-3-87-55-37-45(63(83)77-30-34-86-35-31-77)13-25-53(55)71-65-73-57-27-15-47(39-79(57)75-65)41-10-22-51(23-11-41)69-61(81)59(43-6-18-49(67)19-7-43)58(42-4-16-48(66)17-5-42)60(80)68-50-20-8-40(9-21-50)46-14-26-56-72-64(74-78(56)38-46)70-52-24-12-44(36-54(52)84-2)62(82)76-28-32-85-33-29-76/h4-27,36-39,58-59H,3,28-35H2,1-2H3,(H,68,80)(H,69,81)(H,70,74)(H,71,75)
InChIKeySBXZHQWIOBOPLE-UHFFFAOYSA-N
XLogP10.37
TPSA220.18 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.25
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide with MolForge

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Related Compounds

US9555022, Example 02.09
CID 54768802
US9555022, Example 02.17
CID 54769502
US9555022, Example 02.44
CID 54770807
US9555022, Example 02.01
CID 54771711
US9555022, Example 02.16
CID 68002699
US9663510, Example 01.07
CID 71577161
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817425
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
CID 22346679
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 66574713
US9555022, Example 02.06
CID 54768801
US9555022, Example 04.35
CID 54768805
US9555022, Example 06.01
CID 54768808

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?
The IUPAC name of N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide (CID 123988827) is N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide.
What is the SMILES notation for N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?
The canonical SMILES for N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide is CCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(C(=O)N8CCOCC8)cc7OC)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?
The InChIKey is SBXZHQWIOBOPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58F2N12O8/c1-3-87-55-37-45(63(83)77-30-34-86-35-31-77)13-25-53(55)71-65-73-57-27-15-47(39-79(57)75-65)41-10-22-51(23-11-41)69-61(81)59(43-6-18-49(67)19-7-43)58(42-4-16-48(66)17-5-42)60(80)68-50-20-8-40(9-21-50)46-14-26-56-72-64(74-78(56)38-46)70-52-24-12-44(36-54(52)84-2)62(82)76-28-32-85-33-29-76/h4-27,36-39,58-59H,3,28-35H2,1-2H3,(H,68,80)(H,69,81)(H,70,74)(H,71,75).
What are the key properties of N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?
N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide has a molecular weight of 1173.25 g/mol, XLogP of 10.37, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide is sourced from PubChem (CID 123988827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).