(3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide

C34H32FN9O2 — CID 71013613

IUPAC(3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(-c3ncc(F)cn3)cc2)C1
InChIInChI=1S/C34H32FN9O2/c35-24-15-37-33(38-16-24)22-1-4-26(5-2-22)43-18-28-14-27(43)19-44(28)31(45)20-42-12-9-23(17-42)34(46)39-25-3-6-30-29(13-25)32(41-40-30)21-7-10-36-11-8-21/h1-8,10-11,13,15-16,23,27-28H,9,12,14,17-20H2,(H,39,46)(H,40,41)/t23-,27+,28+/m1/s1
InChIKeyMXXQXCRGHBMEDI-UIUQJESISA-N
MW617.69 g/mol
LogP3.97
Rot. Bonds7

About (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide

(3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 71013613) has the molecular formula C34H32FN9O2 and a molecular weight of 617.69 g/mol. Its IUPAC name is (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID71013613
Molecular FormulaC34H32FN9O2
Molecular Weight617.69 g/mol
Exact Mass617.27
IUPAC Name(3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(-c3ncc(F)cn3)cc2)C1
InChIInChI=1S/C34H32FN9O2/c35-24-15-37-33(38-16-24)22-1-4-26(5-2-22)43-18-28-14-27(43)19-44(28)31(45)20-42-12-9-23(17-42)34(46)39-25-3-6-30-29(13-25)32(41-40-30)21-7-10-36-11-8-21/h1-8,10-11,13,15-16,23,27-28H,9,12,14,17-20H2,(H,39,46)(H,40,41)/t23-,27+,28+/m1/s1
InChIKeyMXXQXCRGHBMEDI-UIUQJESISA-N
XLogP3.97
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.69
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide (CID 71013613) is (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide is O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(-c3ncc(F)cn3)cc2)C1.
What is the InChIKey of (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is MXXQXCRGHBMEDI-UIUQJESISA-N. The full InChI is InChI=1S/C34H32FN9O2/c35-24-15-37-33(38-16-24)22-1-4-26(5-2-22)43-18-28-14-27(43)19-44(28)31(45)20-42-12-9-23(17-42)34(46)39-25-3-6-30-29(13-25)32(41-40-30)21-7-10-36-11-8-21/h1-8,10-11,13,15-16,23,27-28H,9,12,14,17-20H2,(H,39,46)(H,40,41)/t23-,27+,28+/m1/s1.
What are the key properties of (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?
(3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 617.69 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 71013613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).