N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide

C42H47F7N12O5 — CID 176796680

IUPACN-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CCN(c3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)C2)CCN1C1CCC(n2cc(NC(=O)c3cnn(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C42H47F7N12O5/c1-66-21-28-19-58(41(65)23-9-11-57(18-23)27-14-30(43)36(31(44)15-27)29-6-7-35(62)54-39(29)63)12-13-59(28)24-2-4-25(5-3-24)60-20-33(37(56-60)38(45)46)53-40(64)32-17-52-61(55-32)26-8-10-50-34(16-26)51-22-42(47,48)49/h8,10,14-17,20,23-25,28-29,38H,2-7,9,11-13,18-19,21-22H2,1H3,(H,50,51)(H,53,64)(H,54,62,63)/t23-,24?,25?,28-,29-/m1/s1
InChIKeyCRNWSACZFMHZCE-YZJWOFEQSA-N
MW932.90 g/mol
LogP4.99
Rot. Bonds13

About N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide

N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide (PubChem CID 176796680) has the molecular formula C42H47F7N12O5 and a molecular weight of 932.90 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide
PubChem CID176796680
Molecular FormulaC42H47F7N12O5
Molecular Weight932.90 g/mol
Exact Mass932.37
IUPAC NameN-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CCN(c3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)C2)CCN1C1CCC(n2cc(NC(=O)c3cnn(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C42H47F7N12O5/c1-66-21-28-19-58(41(65)23-9-11-57(18-23)27-14-30(43)36(31(44)15-27)29-6-7-35(62)54-39(29)63)12-13-59(28)24-2-4-25(5-3-24)60-20-33(37(56-60)38(45)46)53-40(64)32-17-52-61(55-32)26-8-10-50-34(16-26)51-22-42(47,48)49/h8,10,14-17,20,23-25,28-29,38H,2-7,9,11-13,18-19,21-22H2,1H3,(H,50,51)(H,53,64)(H,54,62,63)/t23-,24?,25?,28-,29-/m1/s1
InChIKeyCRNWSACZFMHZCE-YZJWOFEQSA-N
XLogP4.99
TPSA184.74 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.90
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide (CID 176796680) is N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide is COC[C@H]1CN(C(=O)[C@@H]2CCN(c3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)C2)CCN1C1CCC(n2cc(NC(=O)c3cnn(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(F)F)n2)CC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide?
The InChIKey is CRNWSACZFMHZCE-YZJWOFEQSA-N. The full InChI is InChI=1S/C42H47F7N12O5/c1-66-21-28-19-58(41(65)23-9-11-57(18-23)27-14-30(43)36(31(44)15-27)29-6-7-35(62)54-39(29)63)12-13-59(28)24-2-4-25(5-3-24)60-20-33(37(56-60)38(45)46)53-40(64)32-17-52-61(55-32)26-8-10-50-34(16-26)51-22-42(47,48)49/h8,10,14-17,20,23-25,28-29,38H,2-7,9,11-13,18-19,21-22H2,1H3,(H,50,51)(H,53,64)(H,54,62,63)/t23-,24?,25?,28-,29-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide?
N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide has a molecular weight of 932.90 g/mol, XLogP of 4.99, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[(2R)-4-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide is sourced from PubChem (CID 176796680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).