1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate

C40H45F2N7O3 — CID 70217631

IUPAC1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate
SMILESC=C(O/C(=N/C)NCC)c1ccc(C2=CCN(C(=O)CN3CC[C@@](CCC)(C(=O)Nc4ccc5[nH]nc(-c6ccc(F)cc6)c5c4)C3)CC2)c(F)c1
InChIInChI=1S/C40H45F2N7O3/c1-5-17-40(38(51)45-31-12-14-35-33(23-31)37(47-46-35)28-7-10-30(41)11-8-28)18-21-48(25-40)24-36(50)49-19-15-27(16-20-49)32-13-9-29(22-34(32)42)26(3)52-39(43-4)44-6-2/h7-15,22-23H,3,5-6,16-21,24-25H2,1-2,4H3,(H,43,44)(H,45,51)(H,46,47)/t40-/m1/s1
InChIKeySBTMKCFRZYGIKN-RRHRGVEJSA-N
MW709.84 g/mol
LogP6.84
Rot. Bonds11

About 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate

1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate (PubChem CID 70217631) has the molecular formula C40H45F2N7O3 and a molecular weight of 709.84 g/mol. Its IUPAC name is 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate.

Molecular Properties

Compound Name1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate
PubChem CID70217631
Molecular FormulaC40H45F2N7O3
Molecular Weight709.84 g/mol
Exact Mass709.36
IUPAC Name1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate
SMILESC=C(O/C(=N/C)NCC)c1ccc(C2=CCN(C(=O)CN3CC[C@@](CCC)(C(=O)Nc4ccc5[nH]nc(-c6ccc(F)cc6)c5c4)C3)CC2)c(F)c1
InChIInChI=1S/C40H45F2N7O3/c1-5-17-40(38(51)45-31-12-14-35-33(23-31)37(47-46-35)28-7-10-30(41)11-8-28)18-21-48(25-40)24-36(50)49-19-15-27(16-20-49)32-13-9-29(22-34(32)42)26(3)52-39(43-4)44-6-2/h7-15,22-23H,3,5-6,16-21,24-25H2,1-2,4H3,(H,43,44)(H,45,51)(H,46,47)/t40-/m1/s1
InChIKeySBTMKCFRZYGIKN-RRHRGVEJSA-N
XLogP6.84
TPSA114.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate?
The IUPAC name of 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate (CID 70217631) is 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate.
What is the SMILES notation for 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate?
The canonical SMILES for 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate is C=C(O/C(=N/C)NCC)c1ccc(C2=CCN(C(=O)CN3CC[C@@](CCC)(C(=O)Nc4ccc5[nH]nc(-c6ccc(F)cc6)c5c4)C3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate?
The InChIKey is SBTMKCFRZYGIKN-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H45F2N7O3/c1-5-17-40(38(51)45-31-12-14-35-33(23-31)37(47-46-35)28-7-10-30(41)11-8-28)18-21-48(25-40)24-36(50)49-19-15-27(16-20-49)32-13-9-29(22-34(32)42)26(3)52-39(43-4)44-6-2/h7-15,22-23H,3,5-6,16-21,24-25H2,1-2,4H3,(H,43,44)(H,45,51)(H,46,47)/t40-/m1/s1.
What are the key properties of 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate?
1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate has a molecular weight of 709.84 g/mol, XLogP of 6.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[1-[2-[(3R)-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]-3-propylpyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethenyl N-ethyl-N'-methylcarbamimidate is sourced from PubChem (CID 70217631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).