3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide

C62H64ClF3N10O5S — CID 168959449

About 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 168959449) has the molecular formula C62H64ClF3N10O5S and a molecular weight of 1153.77 g/mol. Its IUPAC name is 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 168959449
• Molecular Formula: C62H64ClF3N10O5S
• Molecular Weight: 1153.77 g/mol
• Exact Mass: 1152.44
• IUPAC Name: 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(NC(=O)C1CCN(CCNC(=O)C#Cc2cc(F)c(CNC(=O)c3ccc4c(c3)N(Cc3c(F)cccc3Cl)C(=O)C4(C)C)c(F)c2)CC1)c1ccc2c(N)c(C(=O)N[C@H]3CCc4cc(N5C[C@H]6CC[C@@H](C5)N6)ccc4C3)sc2n1
• InChI: InChI=1S/C62H64ClF3N10O5S/c1-34(52-17-15-44-55(67)56(82-60(44)73-52)59(80)72-40-11-8-38-28-43(14-9-37(38)27-40)75-31-41-12-13-42(32-75)71-41)70-58(79)36-19-22-74(23-20-36)24-21-68-54(77)18-7-35-25-50(65)45(51(66)26-35)30-69-57(78)39-10-16-47-53(29-39)76(61(81)62(47,2)3)33-46-48(63)5-4-6-49(46)64/h4-6,9-10,14-17,25-26,28-29,34,36,40-42,71H,8,11-13,19-24,27,30-33,67H2,1-3H3,(H,68,77)(H,69,78)(H,70,79)(H,72,80)/t34?,40-,41-,42+/m0/s1
• InChIKey: ADOJXEXGVMBIQK-LRKNAUCPSA-N
• XLogP: 7.99
• TPSA: 194.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1153.77
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 168959449) is 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide is CC(NC(=O)C1CCN(CCNC(=O)C#Cc2cc(F)c(CNC(=O)c3ccc4c(c3)N(Cc3c(F)cccc3Cl)C(=O)C4(C)C)c(F)c2)CC1)c1ccc2c(N)c(C(=O)N[C@H]3CCc4cc(N5C[C@H]6CC[C@@H](C5)N6)ccc4C3)sc2n1.

What is the InChIKey of 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is ADOJXEXGVMBIQK-LRKNAUCPSA-N. The full InChI is InChI=1S/C62H64ClF3N10O5S/c1-34(52-17-15-44-55(67)56(82-60(44)73-52)59(80)72-40-11-8-38-28-43(14-9-37(38)27-40)75-31-41-12-13-42(32-75)71-41)70-58(79)36-19-22-74(23-20-36)24-21-68-54(77)18-7-35-25-50(65)45(51(66)26-35)30-69-57(78)39-10-16-47-53(29-39)76(61(81)62(47,2)3)33-46-48(63)5-4-6-49(46)64/h4-6,9-10,14-17,25-26,28-29,34,36,40-42,71H,8,11-13,19-24,27,30-33,67H2,1-3H3,(H,68,77)(H,69,78)(H,70,79)(H,72,80)/t34?,40-,41-,42+/m0/s1.

What are the key properties of 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 1153.77 g/mol, XLogP of 7.99, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 168959449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).