2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

C60H62F3N15O5 — CID 174336468

IUPAC2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1C(=O)c2cccc(NCc3cnn(C4CCN(C(=O)C5CCN(c6ccc(C#CCN7CCN(c8ccc(-n9c(C)nc%10ccc(-c%11ccnc(N)c%11)nc%109)cc8C(F)(F)F)CC7)cn6)CC5)CC4)c3)c2C1=O
InChIInChI=1S/C60H62F3N15O5/c1-3-6-51(56(80)68-37-79)78-58(82)45-8-4-9-48(54(45)59(78)83)66-34-40-35-69-76(36-40)43-19-25-75(26-20-43)57(81)41-17-23-74(24-18-41)53-15-10-39(33-67-53)7-5-22-72-27-29-73(30-28-72)50-14-11-44(32-46(50)60(61,62)63)77-38(2)70-49-13-12-47(71-55(49)77)42-16-21-65-52(64)31-42/h4,8-16,21,31-33,35-37,41,43,51,66H,3,6,17-20,22-30,34H2,1-2H3,(H2,64,65)(H,68,79,80)
InChIKeyZNFWCQBSAHNEFW-UHFFFAOYSA-N
MW1130.25 g/mol
LogP6.89
Rot. Bonds15

About 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (PubChem CID 174336468) has the molecular formula C60H62F3N15O5 and a molecular weight of 1130.25 g/mol. Its IUPAC name is 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
PubChem CID174336468
Molecular FormulaC60H62F3N15O5
Molecular Weight1130.25 g/mol
Exact Mass1129.50
IUPAC Name2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1C(=O)c2cccc(NCc3cnn(C4CCN(C(=O)C5CCN(c6ccc(C#CCN7CCN(c8ccc(-n9c(C)nc%10ccc(-c%11ccnc(N)c%11)nc%109)cc8C(F)(F)F)CC7)cn6)CC5)CC4)c3)c2C1=O
InChIInChI=1S/C60H62F3N15O5/c1-3-6-51(56(80)68-37-79)78-58(82)45-8-4-9-48(54(45)59(78)83)66-34-40-35-69-76(36-40)43-19-25-75(26-20-43)57(81)41-17-23-74(24-18-41)53-15-10-39(33-67-53)7-5-22-72-27-29-73(30-28-72)50-14-11-44(32-46(50)60(61,62)63)77-38(2)70-49-13-12-47(71-55(49)77)42-16-21-65-52(64)31-42/h4,8-16,21,31-33,35-37,41,43,51,66H,3,6,17-20,22-30,34H2,1-2H3,(H2,64,65)(H,68,79,80)
InChIKeyZNFWCQBSAHNEFW-UHFFFAOYSA-N
XLogP6.89
TPSA225.94 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.25
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (CID 174336468) is 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1C(=O)c2cccc(NCc3cnn(C4CCN(C(=O)C5CCN(c6ccc(C#CCN7CCN(c8ccc(-n9c(C)nc%10ccc(-c%11ccnc(N)c%11)nc%109)cc8C(F)(F)F)CC7)cn6)CC5)CC4)c3)c2C1=O.
What is the InChIKey of 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
The InChIKey is ZNFWCQBSAHNEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62F3N15O5/c1-3-6-51(56(80)68-37-79)78-58(82)45-8-4-9-48(54(45)59(78)83)66-34-40-35-69-76(36-40)43-19-25-75(26-20-43)57(81)41-17-23-74(24-18-41)53-15-10-39(33-67-53)7-5-22-72-27-29-73(30-28-72)50-14-11-44(32-46(50)60(61,62)63)77-38(2)70-49-13-12-47(71-55(49)77)42-16-21-65-52(64)31-42/h4,8-16,21,31-33,35-37,41,43,51,66H,3,6,17-20,22-30,34H2,1-2H3,(H2,64,65)(H,68,79,80).
What are the key properties of 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide has a molecular weight of 1130.25 g/mol, XLogP of 6.89, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 174336468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).